CID 2484019

2-[(4h-1,2,4-triazol-3-ylthio)methyl]benzoic acid

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
C1=CC=C(C(=C1)CSC2=NC=NN2)C(=O)O
InChI
InChI=1S/C10H9N3O2S/c14-9(15)8-4-2-1-3-7(8)5-16-10-11-6-12-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKey
JVHKRPSXLPNVSP-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

235.04155 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.048826 149.2
[M+Na]+ 258.030768 158.1
[M-H]- 234.034274 150.0
[M+NH4]+ 253.075373 163.8
[M+K]+ 274.004708 153.2
[M+H-H2O]+ 218.038810 141.6
[M+HCOO]- 280.039751 163.5
[M+CH3COO]- 294.055401 160.4
[M+Na-2H]- 256.016216 150.8
[M]+ 235.04100142 149.8
[M]- 235.04209858 149.8
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

No patent data available for this compound.