PubChemLite - 142979-84-8 (C21H20N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSCC2(C(=O)NC(=O)N2)CSCC3=CC=C(C=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C21H20N2O6S2/c24-17(25)15-5-1-13(2-6-15)9-30-11-21(19(28)22-20(29)23-21)12-31-10-14-3-7-16(8-4-14)18(26)27/h1-8H,9-12H2,(H,24,25)(H,26,27)(H2,22,23,28,29)

InChIKey

CICLKBGCADKABE-UHFFFAOYSA-N

Compound name

4-[[4-[(4-carboxyphenyl)methylsulfanylmethyl]-2,5-dioxoimidazolidin-4-yl]methylsulfanylmethyl]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]+	461.08358	201.5
[M+Na]+	483.06552	205.9
[M-H]-	459.06902	202.3
[M+NH4]+	478.11012	208.3
[M+K]+	499.03946	198.3
[M+H-H2O]+	443.07356	195.2
[M+HCOO]-	505.07450	204.1
[M+CH3COO]-	519.09015	219.1
[M+Na-2H]-	481.05097	197.8
[M]+	460.07575	202.3
[M]-	460.07685	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.08358

201.5

[M+Na]+

483.06552

205.9

[M-H]-

459.06902

202.3

[M+NH4]+

478.11012

208.3

[M+K]+

499.03946

198.3

[M+H-H2O]+

443.07356

195.2

[M+HCOO]-

505.07450

204.1

[M+CH3COO]-

519.09015

219.1

[M+Na-2H]-

481.05097

197.8

[M]+

460.07575

202.3

[M]-

460.07685

202.3

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

142979-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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