CID 5641

Urethane

Structural Information

Molecular Formula
C3H7NO2
SMILES
CCOC(=O)N
InChI
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
InChIKey
JOYRKODLDBILNP-UHFFFAOYSA-N
Compound name
ethyl carbamate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7063
References

512865
Patents

89.047676 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.054952 114.6
[M+Na]+ 112.036894 122.4
[M-H]- 88.040400 115.0
[M+NH4]+ 107.081499 137.9
[M+K]+ 128.010834 123.3
[M+H-H2O]+ 72.044936 110.3
[M+HCOO]- 134.045877 139.5
[M+CH3COO]- 148.061527 165.3
[M+Na-2H]- 110.022342 121.2
[M]+ 89.04712742 114.4
[M]- 89.04822458 114.4
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