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

38
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

literature stripe

Patent stripe

patents stripe