CID 53621389

4-(5-amino-3-methyl-1h-1,2,4-triazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C10H9N5
SMILES
CC1=NN(C(=N1)N)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C10H9N5/c1-7-13-10(12)15(14-7)9-4-2-8(6-11)3-5-9/h2-5H,1H3,(H2,12,13,14)
InChIKey
VAFTWFWGBQBSNV-UHFFFAOYSA-N
Compound name
4-(5-amino-3-methyl-1,2,4-triazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0858 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.093076 142.5
[M+Na]+ 222.075018 153.6
[M-H]- 198.078524 143.8
[M+NH4]+ 217.119623 156.9
[M+K]+ 238.048958 149.3
[M+H-H2O]+ 182.083060 126.5
[M+HCOO]- 244.084001 161.2
[M+CH3COO]- 258.099651 153.5
[M+Na-2H]- 220.060466 146.6
[M]+ 199.08525142 136.3
[M]- 199.08634858 136.3
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

No patent data available for this compound.