CID 13271094

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

Structural Information

Molecular Formula
C5H6N4
SMILES
C1=NN(C=N1)CCC#N
InChI
InChI=1S/C5H6N4/c6-2-1-3-9-5-7-4-8-9/h4-5H,1,3H2
InChIKey
FSRNFKKSRMNQDG-UHFFFAOYSA-N
Compound name
3-(1,2,4-triazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

122.05925 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.06653 118.2
[M+Na]+ 145.04847 128.1
[M-H]- 121.05197 116.8
[M+NH4]+ 140.09307 135.6
[M+K]+ 161.02241 127.0
[M+H-H2O]+ 105.05651 103.0
[M+HCOO]- 167.05745 136.8
[M+CH3COO]- 181.07310 182.5
[M+Na-2H]- 143.03392 125.6
[M]+ 122.05870 113.4
[M]- 122.05980 113.4
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

No patent data available for this compound.