PubChemLite - Einecs 249-076-9 (C23H16Cl2O6)

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)Cl

InChI

InChI=1S/C23H16Cl2O6/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31/h3-9,26H,1-2H3,(H,28,29)(H,30,31)/b18-13+

InChIKey

IRQJHUBPRAPSRP-QGOAFFKASA-N

Compound name

5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichlorophenyl)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]+	459.03966	195.4
[M+Na]+	481.02160	204.8
[M-H]-	457.02510	202.1
[M+NH4]+	476.06620	203.9
[M+K]+	496.99554	198.3
[M+H-H2O]+	441.02964	189.7
[M+HCOO]-	503.03058	202.0
[M+CH3COO]-	517.04623	228.0
[M+Na-2H]-	479.00705	190.0
[M]+	458.03183	199.8
[M]-	458.03293	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.03966

195.4

[M+Na]+

481.02160

204.8

[M-H]-

457.02510

202.1

[M+NH4]+

476.06620

203.9

[M+K]+

496.99554

198.3

[M+H-H2O]+

441.02964

189.7

[M+HCOO]-

503.03058

202.0

[M+CH3COO]-

517.04623

228.0

[M+Na-2H]-

479.00705

190.0

[M]+

458.03183

199.8

[M]-

458.03293

199.8

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

Einecs 249-076-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe