CID 10955828

2-((2-aminophenyl)thio)benzoic acid

Structural Information

Molecular Formula
C13H11NO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC2=CC=CC=C2N
InChI
InChI=1S/C13H11NO2S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey
RMNTUOAOPRWVLP-UHFFFAOYSA-N
Compound name
2-(2-aminophenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

245.05106 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05834 152.2
[M+Na]+ 268.04028 159.9
[M-H]- 244.04378 157.6
[M+NH4]+ 263.08488 168.8
[M+K]+ 284.01422 154.8
[M+H-H2O]+ 228.04832 145.3
[M+HCOO]- 290.04926 170.2
[M+CH3COO]- 304.06491 190.9
[M+Na-2H]- 266.02573 154.4
[M]+ 245.05051 151.9
[M]- 245.05161 151.9
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

patents stripe