CID 25919

Allyl cyanoacetate

Structural Information

Molecular Formula
C6H7NO2
SMILES
C=CCOC(=O)CC#N
InChI
InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2
InChIKey
WXKCRCGKCOKJEF-UHFFFAOYSA-N
Compound name
prop-2-enyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1950
Patents

125.047676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 122.8
[M+Na]+ 148.03689 132.3
[M-H]- 124.04040 123.9
[M+NH4]+ 143.08150 143.0
[M+K]+ 164.01083 131.9
[M+H-H2O]+ 108.04494 111.9
[M+HCOO]- 170.04588 143.2
[M+CH3COO]- 184.06153 184.0
[M+Na-2H]- 146.02234 128.8
[M]+ 125.04713 119.9
[M]- 125.04822 119.9
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