CID 494258

2-((2-amino-2-carboxyethyl)dithio)benzoic acid

Structural Information

Molecular Formula
C10H11NO4S2
SMILES
C1=CC=C(C(=C1)C(=O)O)SSCC(C(=O)O)N
InChI
InChI=1S/C10H11NO4S2/c11-7(10(14)15)5-16-17-8-4-2-1-3-6(8)9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)
InChIKey
SYCGYWFLRDXWDE-UHFFFAOYSA-N
Compound name
2-[(2-amino-2-carboxyethyl)disulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.01294 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02022 156.5
[M+Na]+ 296.00216 161.1
[M-H]- 272.00566 155.9
[M+NH4]+ 291.04676 170.5
[M+K]+ 311.97610 156.2
[M+H-H2O]+ 256.01020 150.0
[M+HCOO]- 318.01114 164.7
[M+CH3COO]- 332.02679 192.5
[M+Na-2H]- 293.98761 154.3
[M]+ 273.01239 156.8
[M]- 273.01349 156.8
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.