CID 71757669

1423033-63-9

Structural Information

Molecular Formula
C10H9N3O2
SMILES
C1=CC(=CC=C1CC2=NC=NN2)C(=O)O
InChI
InChI=1S/C10H9N3O2/c14-10(15)8-3-1-7(2-4-8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKey
CJPLKYWVQYAMEK-UHFFFAOYSA-N
Compound name
4-(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 143.7
[M+Na]+ 226.05869 155.7
[M+NH4]+ 221.10329 149.9
[M+K]+ 242.03263 152.7
[M-H]- 202.06219 144.0
[M+Na-2H]- 224.04414 150.4
[M]+ 203.06892 145.2
[M]- 203.07002 145.2
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.