CID 454323

142979-84-8

Structural Information

Molecular Formula
C21H20N2O6S2
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

compound 2d structure
1
Annotation Hits

1
References

3
Patents

460.0763 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.