CID 676579

13213-82-6

Structural Information

Molecular Formula
C9H8N4O
SMILES
C1=CC=C(C=C1)C(=O)NN2C=NN=C2
InChI
InChI=1S/C9H8N4O/c14-9(8-4-2-1-3-5-8)12-13-6-10-11-7-13/h1-7H,(H,12,14)
InChIKey
QLANQXWHADSQNX-UHFFFAOYSA-N
Compound name
N-(1,2,4-triazol-4-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

188.06981 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.077086 137.6
[M+Na]+ 211.059028 145.5
[M-H]- 187.062534 140.6
[M+NH4]+ 206.103633 154.2
[M+K]+ 227.032968 142.9
[M+H-H2O]+ 171.067070 128.3
[M+HCOO]- 233.068011 161.0
[M+CH3COO]- 247.083661 150.3
[M+Na-2H]- 209.044476 145.2
[M]+ 188.06926142 136.6
[M]- 188.07035858 136.6
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

patents stripe