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
2
Annotation Hits

2
References

377
Patents

125.047676 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 124.0
[M+Na]+ 148.03689 133.3
[M-H]- 124.04040 125.2
[M+NH4]+ 143.08150 144.1
[M+K]+ 164.01083 133.3
[M+H-H2O]+ 108.04494 113.1
[M+HCOO]- 170.04588 143.5
[M+CH3COO]- 184.06153 184.8
[M+Na-2H]- 146.02234 128.7
[M]+ 125.04713 120.4
[M]- 125.04822 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