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 149.2
[M+Na]+ 258.03077 158.1
[M-H]- 234.03427 150.0
[M+NH4]+ 253.07537 163.8
[M+K]+ 274.00471 153.2
[M+H-H2O]+ 218.03881 141.6
[M+HCOO]- 280.03975 163.5
[M+CH3COO]- 294.05540 160.4
[M+Na-2H]- 256.01622 150.8
[M]+ 235.04100 149.8
[M]- 235.04210 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.