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

literature stripe

Patent stripe

patents stripe