CID 5324707

3-pentenenitrile

Structural Information

Molecular Formula
C5H7N
SMILES
C/C=C/CC#N
InChI
InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+
InChIKey
UVKXJAUUKPDDNW-NSCUHMNNSA-N
Compound name
(E)-pent-3-enenitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

13
References

4105
Patents

81.057846 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 82.065122 113.2
[M+Na]+ 104.04706 123.1
[M-H]- 80.050570 114.5
[M+NH4]+ 99.091669 135.2
[M+K]+ 120.02100 122.3
[M+H-H2O]+ 64.055106 102.9
[M+HCOO]- 126.05605 134.2
[M+CH3COO]- 140.07170 178.0
[M+Na-2H]- 102.03251 121.0
[M]+ 81.057297 108.6
[M]- 81.058395 108.6
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