CID 8711

Mecrylate

Structural Information

Molecular Formula
C5H5NO2
SMILES
COC(=O)C(=C)C#N
InChI
InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3
InChIKey
MWCLLHOVUTZFKS-UHFFFAOYSA-N
Compound name
methyl 2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

51
References

100171
Patents

111.03203 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.03931 120.0
[M+Na]+ 134.02125 129.6
[M-H]- 110.02475 121.3
[M+NH4]+ 129.06585 140.5
[M+K]+ 149.99519 129.8
[M+H-H2O]+ 94.029290 109.2
[M+HCOO]- 156.03023 139.7
[M+CH3COO]- 170.04588 182.1
[M+Na-2H]- 132.00670 125.1
[M]+ 111.03148 116.0
[M]- 111.03258 116.0
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