CID 4156749

Methyl isocyanatoformate

Structural Information

Molecular Formula
C3H3NO3
SMILES
COC(=O)N=C=O
InChI
InChI=1S/C3H3NO3/c1-7-3(6)4-2-5/h1H3
InChIKey
YOVQDZPAVARTTR-UHFFFAOYSA-N
Compound name
methyl N-(oxomethylidene)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

652
Patents

101.01129 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.01857 113.1
[M+Na]+ 124.00051 122.0
[M-H]- 100.00401 115.6
[M+NH4]+ 119.04511 136.8
[M+K]+ 139.97445 123.5
[M+H-H2O]+ 84.008550 108.6
[M+HCOO]- 146.00949 140.8
[M+CH3COO]- 160.02514 167.5
[M+Na-2H]- 121.98596 121.5
[M]+ 101.01074 115.8
[M]- 101.01184 115.8
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