CID 3048280

63886-96-4

Structural Information

Molecular Formula
C9H9N5O
SMILES
C1=CC(=CC=C1C(=O)NN2C=NC=N2)N
InChI
InChI=1S/C9H9N5O/c10-8-3-1-7(2-4-8)9(15)13-14-6-11-5-12-14/h1-6H,10H2,(H,13,15)
InChIKey
IANLIXWJIDFXSI-UHFFFAOYSA-N
Compound name
4-amino-N-(1,2,4-triazol-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.0807 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.087976 141.3
[M+Na]+ 226.069918 149.3
[M-H]- 202.073424 144.3
[M+NH4]+ 221.114523 157.0
[M+K]+ 242.043858 146.3
[M+H-H2O]+ 186.077960 132.0
[M+HCOO]- 248.078901 165.2
[M+CH3COO]- 262.094551 186.9
[M+Na-2H]- 224.055366 147.8
[M]+ 203.08015142 139.0
[M]- 203.08124858 139.0
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.