CID 2769479

Methyl 2-isocyanatoacetate

Structural Information

Molecular Formula
C4H5NO3
SMILES
COC(=O)CN=C=O
InChI
InChI=1S/C4H5NO3/c1-8-4(7)2-5-3-6/h2H2,1H3
InChIKey
ZGONRPXUNVTWTA-UHFFFAOYSA-N
Compound name
methyl 2-isocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
Patents

115.02694 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.03422 120.5
[M+Na]+ 138.01616 130.1
[M+NH4]+ 133.06076 127.4
[M+K]+ 153.99010 125.8
[M-H]- 114.01966 119.4
[M+Na-2H]- 136.00161 124.3
[M]+ 115.02639 121.1
[M]- 115.02749 121.1
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