CID 19614675

869945-42-6

Structural Information

Molecular Formula
C10H10N4O2
SMILES
C1=CC(=CC(=C1)C(=O)O)CN2C=NC(=N2)N
InChI
InChI=1S/C10H10N4O2/c11-10-12-6-14(13-10)5-7-2-1-3-8(4-7)9(15)16/h1-4,6H,5H2,(H2,11,13)(H,15,16)
InChIKey
BCBTZNGMENVELX-UHFFFAOYSA-N
Compound name
3-[(3-amino-1,2,4-triazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

218.08037 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08765 146.8
[M+Na]+ 241.06959 158.1
[M+NH4]+ 236.11419 152.6
[M+K]+ 257.04353 155.7
[M-H]- 217.07309 147.6
[M+Na-2H]- 239.05504 153.0
[M]+ 218.07982 148.2
[M]- 218.08092 148.2
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

patents stripe