CID 5364360

2-pentenenitrile

Structural Information

Molecular Formula
C5H7N
SMILES
CC/C=C/C#N
InChI
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+
InChIKey
ISBHMJZRKAFTGE-ONEGZZNKSA-N
Compound name
(E)-pent-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

4813
Patents

81.057846 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 82.065122 113.2
[M+Na]+ 104.047064 123.1
[M-H]- 80.050570 114.5
[M+NH4]+ 99.091669 135.2
[M+K]+ 120.021004 122.3
[M+H-H2O]+ 64.055106 102.9
[M+HCOO]- 126.056047 134.2
[M+CH3COO]- 140.071697 178.0
[M+Na-2H]- 102.032512 121.0
[M]+ 81.05729742 108.6
[M]- 81.05839458 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