CID 18002315

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

Structural Information

Molecular Formula
C4H4N4
SMILES
C1=CN(N=N1)CC#N
InChI
InChI=1S/C4H4N4/c5-1-3-8-4-2-6-7-8/h2,4H,3H2
InChIKey
OWUXWZUDURZLLJ-UHFFFAOYSA-N
Compound name
2-(triazol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

108.043594 Da
Monoisotopic Mass

-0.4
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

No literature data available for this compound.

Patent stripe

patents stripe