CID 465362

Schembl7016729

Structural Information

Molecular Formula
C18H16N2O6S2
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)O)SSC2=CC=CC=C2C(=O)NCC(=O)O
InChI
InChI=1S/C18H16N2O6S2/c21-15(22)9-19-17(25)11-5-1-3-7-13(11)27-28-14-8-4-2-6-12(14)18(26)20-10-16(23)24/h1-8H,9-10H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)
InChIKey
ROOLKXRYDKGENV-UHFFFAOYSA-N
Compound name
2-[[2-[[2-(carboxymethylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

420.04498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.05226 192.3
[M+Na]+ 443.03420 194.2
[M-H]- 419.03770 194.4
[M+NH4]+ 438.07880 199.5
[M+K]+ 459.00814 188.6
[M+H-H2O]+ 403.04224 183.7
[M+HCOO]- 465.04318 200.8
[M+CH3COO]- 479.05883 221.6
[M+Na-2H]- 441.01965 190.8
[M]+ 420.04443 194.1
[M]- 420.04553 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe