CID 90809

1-cyanoprop-1-enyl acetate

Structural Information

Molecular Formula
C6H7NO2
SMILES
CC=C(C#N)OC(=O)C
InChI
InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3H,1-2H3
InChIKey
KDWLJRLMMTVSSP-UHFFFAOYSA-N
Compound name
1-cyanoprop-1-enyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

125.047676 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 124.3
[M+Na]+ 148.036894 133.6
[M-H]- 124.040400 125.5
[M+NH4]+ 143.081499 144.5
[M+K]+ 164.010834 133.7
[M+H-H2O]+ 108.044936 113.5
[M+HCOO]- 170.045877 143.8
[M+CH3COO]- 184.061527 184.2
[M+Na-2H]- 146.022342 129.0
[M]+ 125.04712742 120.7
[M]- 125.04822458 120.7
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.