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]+ 236.04883 150.1
[M+Na]+ 258.03077 161.6
[M+NH4]+ 253.07537 156.6
[M+K]+ 274.00471 156.4
[M-H]- 234.03427 150.6
[M+Na-2H]- 256.01622 155.8
[M]+ 235.04100 152.1
[M]- 235.04210 152.1
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.