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

104
Patents

108.043594 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.050870 114.3
[M+Na]+ 131.032812 124.6
[M-H]- 107.036318 113.0
[M+NH4]+ 126.077417 132.2
[M+K]+ 147.006752 123.8
[M+H-H2O]+ 91.040854 99.3
[M+HCOO]- 153.041795 133.2
[M+CH3COO]- 167.057445 179.8
[M+Na-2H]- 129.018260 122.2
[M]+ 108.04304542 109.2
[M]- 108.04414258 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