CID 8009

3-butenenitrile

Structural Information

Molecular Formula
C4H5N
SMILES
C=CCC#N
InChI
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
InChIKey
SJNALLRHIVGIBI-UHFFFAOYSA-N
Compound name
but-3-enenitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

66
References

10298
Patents

67.0422 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 68.049476 108.9
[M+Na]+ 90.031418 119.0
[M-H]- 66.034924 110.3
[M+NH4]+ 85.076023 131.3
[M+K]+ 106.005358 118.5
[M+H-H2O]+ 50.039460 98.7
[M+HCOO]- 112.040401 130.1
[M+CH3COO]- 126.056051 175.9
[M+Na-2H]- 88.016866 117.1
[M]+ 67.04165142 104.0
[M]- 67.04274858 104.0
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