CID 18291

1-cyanovinyl acetate

Structural Information

Molecular Formula
C5H5NO2
SMILES
CC(=O)OC(=C)C#N
InChI
InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3
InChIKey
LFSHREXVLSTLFB-UHFFFAOYSA-N
Compound name
1-cyanoethenyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

649
Patents

111.03203 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.039306 120.0
[M+Na]+ 134.021248 129.6
[M-H]- 110.024754 121.3
[M+NH4]+ 129.065853 140.5
[M+K]+ 149.995188 129.8
[M+H-H2O]+ 94.029290 109.2
[M+HCOO]- 156.030231 139.7
[M+CH3COO]- 170.045881 182.1
[M+Na-2H]- 132.006696 125.1
[M]+ 111.03148142 116.0
[M]- 111.03257858 116.0
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