CID 547815

Methyl isocyanoacetate

Structural Information

Molecular Formula
C4H5NO2
SMILES
COC(=O)C[N+]#[C-]
InChI
InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
InChIKey
CRXFROMHHBMNAB-UHFFFAOYSA-N
Compound name
methyl 2-isocyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1697
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 117.3
[M+Na]+ 122.02125 128.9
[M+NH4]+ 117.06585 122.2
[M+K]+ 137.99519 122.8
[M-H]- 98.024754 110.6
[M+Na-2H]- 120.00670 119.3
[M]+ 99.031481 116.0
[M]- 99.032579 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