CID 85891

1-cyanoallyl acetate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

324
Patents

125.047676 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 124.0
[M+Na]+ 148.036894 133.3
[M-H]- 124.040400 125.2
[M+NH4]+ 143.081499 144.1
[M+K]+ 164.010834 133.3
[M+H-H2O]+ 108.044936 113.1
[M+HCOO]- 170.045877 143.5
[M+CH3COO]- 184.061527 184.8
[M+Na-2H]- 146.022342 128.7
[M]+ 125.04712742 120.4
[M]- 125.04822458 120.4
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