CID 366615

4-(((4-aminophenyl)thio)methyl)benzoic acid

Structural Information

Molecular Formula
C14H13NO2S
SMILES
C1=CC(=CC=C1CSC2=CC=C(C=C2)N)C(=O)O
InChI
InChI=1S/C14H13NO2S/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKey
ZDGOFIJMCPGEJN-UHFFFAOYSA-N
Compound name
4-[(4-aminophenyl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0667 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 156.6
[M+Na]+ 282.05592 163.8
[M-H]- 258.05942 161.8
[M+NH4]+ 277.10052 172.6
[M+K]+ 298.02986 158.5
[M+H-H2O]+ 242.06396 149.5
[M+HCOO]- 304.06490 174.3
[M+CH3COO]- 318.08055 193.9
[M+Na-2H]- 280.04137 158.3
[M]+ 259.06615 156.7
[M]- 259.06725 156.7
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.