CID 60911729

4-[(3-amino-1h-1,2,4-triazol-1-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C10H9N5
SMILES
C1=CC(=CC=C1CN2C=NC(=N2)N)C#N
InChI
InChI=1S/C10H9N5/c11-5-8-1-3-9(4-2-8)6-15-7-13-10(12)14-15/h1-4,7H,6H2,(H2,12,14)
InChIKey
SPAROXQKHLQKCY-UHFFFAOYSA-N
Compound name
4-[(3-amino-1,2,4-triazol-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

199.0858 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.09308 141.9
[M+Na]+ 222.07502 152.2
[M-H]- 198.07852 142.8
[M+NH4]+ 217.11962 156.0
[M+K]+ 238.04896 147.8
[M+H-H2O]+ 182.08306 125.6
[M+HCOO]- 244.08400 160.5
[M+CH3COO]- 258.09965 152.5
[M+Na-2H]- 220.06047 146.7
[M]+ 199.08525 135.3
[M]- 199.08635 135.3
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