PubChemLite - 3-[(2,6-dichloro-3-sulfophenyl)(4-hydroxy-3-methyl-5-sulfophenyl)methyl]benzoic acid (C21H16Cl2O9S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H16Cl2O9S2/c1-10-7-13(9-16(20(10)24)34(30,31)32)17(11-3-2-4-12(8-11)21(25)26)18-14(22)5-6-15(19(18)23)33(27,28)29/h2-9,17,24H,1H3,(H,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

IZRVGBJKIIZBIU-UHFFFAOYSA-N

Compound name

3-[(2,6-dichloro-3-sulfophenyl)-(4-hydroxy-3-methyl-5-sulfophenyl)methyl]benzoic 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]+	546.96858	203.6
[M+Na]+	568.95052	210.4
[M-H]-	544.95402	208.8
[M+NH4]+	563.99512	207.8
[M+K]+	584.92446	204.8
[M+H-H2O]+	528.95856	199.3
[M+HCOO]-	590.95950	199.6
[M+CH3COO]-	604.97515	232.8
[M+Na-2H]-	566.93597	204.7
[M]+	545.96075	211.9
[M]-	545.96185	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.96858

203.6

[M+Na]+

568.95052

210.4

[M-H]-

544.95402

208.8

[M+NH4]+

563.99512

207.8

[M+K]+

584.92446

204.8

[M+H-H2O]+

528.95856

199.3

[M+HCOO]-

590.95950

199.6

[M+CH3COO]-

604.97515

232.8

[M+Na-2H]-

566.93597

204.7

[M]+

545.96075

211.9

[M]-

545.96185

211.9

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

3-[(2,6-dichloro-3-sulfophenyl)(4-hydroxy-3-methyl-5-sulfophenyl)methyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe