CID 53613708

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

Structural Information

Molecular Formula
C9H7N5
SMILES
C1=CC(=CC=C1C#N)N2C(=NC=N2)N
InChI
InChI=1S/C9H7N5/c10-5-7-1-3-8(4-2-7)14-9(11)12-6-13-14/h1-4,6H,(H2,11,12,13)
InChIKey
JLOCRINRDGYYDB-UHFFFAOYSA-N
Compound name
4-(5-amino-1,2,4-triazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.07014 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.077416 138.1
[M+Na]+ 208.059358 148.8
[M-H]- 184.062864 139.1
[M+NH4]+ 203.103963 152.7
[M+K]+ 224.033298 144.6
[M+H-H2O]+ 168.067400 121.9
[M+HCOO]- 230.068341 157.0
[M+CH3COO]- 244.083991 149.1
[M+Na-2H]- 206.044806 143.4
[M]+ 185.06959142 131.2
[M]- 185.07068858 131.2
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

No patent data available for this compound.