PubChemLite - Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, sodium salt (1:3) (C23H16Cl2O9S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(=O)O)/C(=C\2/C=C(C(=O)C(=C2)C(=O)O)C)/C3=C(C=CC(=C3Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)/b17-12+

InChIKey

GNKCWVPIWVNYKN-SFQUDFHCSA-N

Compound name

5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	538.99648	203.9
[M+Na]+	560.97842	211.7
[M-H]-	536.98192	209.7
[M+NH4]+	556.02302	208.6
[M+K]+	576.95236	206.9
[M+H-H2O]+	520.98646	199.5
[M+HCOO]-	582.98740	203.5
[M+CH3COO]-	597.00305	237.4
[M+Na-2H]-	558.96387	199.5
[M]+	537.98865	211.4
[M]-	537.98975	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.99648

203.9

[M+Na]+

560.97842

211.7

[M-H]-

536.98192

209.7

[M+NH4]+

556.02302

208.6

[M+K]+

576.95236

206.9

[M+H-H2O]+

520.98646

199.5

[M+HCOO]-

582.98740

203.5

[M+CH3COO]-

597.00305

237.4

[M+Na-2H]-

558.96387

199.5

[M]+

537.98865

211.4

[M]-

537.98975

211.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, sodium salt (1:3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe