CID 4613256

2-(4-phenyl-4h-1,2,4-triazol-3-yl)acetonitrile

Structural Information

Molecular Formula
C10H8N4
SMILES
C1=CC=C(C=C1)N2C=NN=C2CC#N
InChI
InChI=1S/C10H8N4/c11-7-6-10-13-12-8-14(10)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKey
RRPFZMYBUYBHOY-UHFFFAOYSA-N
Compound name
2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

184.07489 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08217 136.7
[M+Na]+ 207.06411 147.2
[M-H]- 183.06761 137.6
[M+NH4]+ 202.10871 151.6
[M+K]+ 223.03805 142.8
[M+H-H2O]+ 167.07215 120.3
[M+HCOO]- 229.07309 155.0
[M+CH3COO]- 243.08874 147.8
[M+Na-2H]- 205.04956 142.7
[M]+ 184.07434 131.3
[M]- 184.07544 131.3
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.