CID 7747

Methyl cyanoacetate

Structural Information

Molecular Formula
C4H5NO2
SMILES
COC(=O)CC#N
InChI
InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
InChIKey
ANGDWNBGPBMQHW-UHFFFAOYSA-N
Compound name
methyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

7189
Patents

99.03203 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 117.9
[M+Na]+ 122.02125 128.0
[M+NH4]+ 117.06585 122.3
[M+K]+ 137.99519 120.6
[M-H]- 98.024754 110.0
[M+Na-2H]- 120.00670 119.9
[M]+ 99.031481 116.1
[M]- 99.032579 116.1
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