CID 71435131

3-cyanoprop-1-enyl acetate

Structural Information

Molecular Formula
C6H7NO2
SMILES
CC(=O)OC=CCC#N
InChI
InChI=1S/C6H7NO2/c1-6(8)9-5-3-2-4-7/h3,5H,2H2,1H3
InChIKey
MKRMMZVJLMWNKE-UHFFFAOYSA-N
Compound name
3-cyanoprop-1-enyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

125.047676 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 123.2
[M+Na]+ 148.036894 132.7
[M-H]- 124.040400 124.3
[M+NH4]+ 143.081499 143.4
[M+K]+ 164.010834 132.3
[M+H-H2O]+ 108.044936 112.3
[M+HCOO]- 170.045877 143.6
[M+CH3COO]- 184.061527 183.4
[M+Na-2H]- 146.022342 129.1
[M]+ 125.04712742 120.1
[M]- 125.04822458 120.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.