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

1871
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 120.6
[M+Na]+ 122.02125 130.4
[M-H]- 98.024754 120.7
[M+NH4]+ 117.06585 140.9
[M+K]+ 137.99519 126.0
[M+H-H2O]+ 82.029290 114.8
[M+HCOO]- 144.03023 140.6
[M+CH3COO]- 158.04588 170.5
[M+Na-2H]- 120.00670 128.0
[M]+ 99.031481 114.3
[M]- 99.032579 114.3
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