CID 5324713

3-methoxyacrylonitrile

Structural Information

Molecular Formula
C4H5NO
SMILES
CO/C=C/C#N
InChI
InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3/b4-2+
InChIKey
IPCRTSDORDQHRO-DUXPYHPUSA-N
Compound name
(E)-3-methoxyprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

734
Patents

83.03712 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 111.5
[M+Na]+ 106.026338 121.7
[M-H]- 82.029844 112.9
[M+NH4]+ 101.070943 133.3
[M+K]+ 122.000278 121.6
[M+H-H2O]+ 66.034380 101.1
[M+HCOO]- 128.035321 133.0
[M+CH3COO]- 142.050971 177.0
[M+Na-2H]- 104.011786 119.7
[M]+ 83.03657142 107.9
[M]- 83.03766858 107.9
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