CID 138990974

2309468-95-7

Structural Information

Molecular Formula
C10H9N3O2
SMILES
C1=CC=C(C(=C1)CC2=NC=NN2)C(=O)O
InChI
InChI=1S/C10H9N3O2/c14-10(15)8-4-2-1-3-7(8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKey
BVDTVDDKWCIWPU-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.06947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.07675 142.7
[M+Na]+ 226.05869 150.9
[M-H]- 202.06219 143.1
[M+NH4]+ 221.10329 157.7
[M+K]+ 242.03263 146.9
[M+H-H2O]+ 186.06673 134.2
[M+HCOO]- 248.06767 161.8
[M+CH3COO]- 262.08332 178.3
[M+Na-2H]- 224.04414 147.4
[M]+ 203.06892 140.8
[M]- 203.07002 140.8
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.