CID 2764838

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

Structural Information

Molecular Formula
C4H4N4
SMILES
C1=NN(C=N1)CC#N
InChI
InChI=1S/C4H4N4/c5-1-2-8-4-6-3-7-8/h3-4H,2H2
InChIKey
ZEDZBEBBGBQWBP-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

108.043594 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.05087 114.3
[M+Na]+ 131.03281 124.6
[M-H]- 107.03632 113.0
[M+NH4]+ 126.07742 132.2
[M+K]+ 147.00675 123.8
[M+H-H2O]+ 91.040854 99.3
[M+HCOO]- 153.04180 133.2
[M+CH3COO]- 167.05744 179.8
[M+Na-2H]- 129.01826 122.2
[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