CID 1382059

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

Structural Information

Molecular Formula
C4H4N4
SMILES
C1=NNC(=N1)CC#N
InChI
InChI=1S/C4H4N4/c5-2-1-4-6-3-7-8-4/h3H,1H2,(H,6,7,8)
InChIKey
MOTRJRQYFMTRNY-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

108.043594 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.05087 116.0
[M+Na]+ 131.03281 125.9
[M-H]- 107.03632 113.5
[M+NH4]+ 126.07742 133.3
[M+K]+ 147.00675 124.3
[M+H-H2O]+ 91.040854 101.3
[M+HCOO]- 153.04180 133.6
[M+CH3COO]- 167.05744 177.4
[M+Na-2H]- 129.01826 123.3
[M]+ 108.04305 109.2
[M]- 108.04414 109.2
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