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

288
Patents

115.02694 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.034216 117.6
[M+Na]+ 138.016158 126.0
[M-H]- 114.019664 119.9
[M+NH4]+ 133.060763 140.7
[M+K]+ 153.990098 127.3
[M+H-H2O]+ 98.024200 112.9
[M+HCOO]- 160.025141 145.0
[M+CH3COO]- 174.040791 171.2
[M+Na-2H]- 136.001606 125.4
[M]+ 115.02639142 120.8
[M]- 115.02748858 120.8
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