CID 334889

2-((2-aminophenyl)dithio)benzoic acid

Structural Information

Molecular Formula
C13H11NO2S2
SMILES
C1=CC=C(C(=C1)C(=O)O)SSC2=CC=CC=C2N
InChI
InChI=1S/C13H11NO2S2/c14-10-6-2-4-8-12(10)18-17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey
WJWAUWVAOASXHV-UHFFFAOYSA-N
Compound name
2-[(2-aminophenyl)disulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.02313 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.03041 157.1
[M+Na]+ 300.01235 164.6
[M-H]- 276.01585 161.7
[M+NH4]+ 295.05695 172.4
[M+K]+ 315.98629 157.8
[M+H-H2O]+ 260.02039 150.3
[M+HCOO]- 322.02133 169.3
[M+CH3COO]- 336.03698 195.5
[M+Na-2H]- 297.99780 157.8
[M]+ 277.02258 157.6
[M]- 277.02368 157.6
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.