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

literature stripe

Patent stripe

patents stripe