CID 80787

Ethyl (chloroacetyl)methylcarbamate

Structural Information

Molecular Formula

C₆H₁₀ClNO₃

SMILES

CCOC(=O)NCC(=O)CCl

InChI

InChI=1S/C6H10ClNO3/c1-2-11-6(10)8-4-5(9)3-7/h2-4H2,1H3,(H,8,10)

InChIKey

GGDVZLGQKSOUNK-UHFFFAOYSA-N

Compound name

ethyl N-(3-chloro-2-oxopropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 179.03493 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	180.042206	135.2
[M+Na]+	202.024148	142.6
[M-H]-	178.027654	135.6
[M+NH4]+	197.068753	155.8
[M+K]+	217.998088	141.2
[M+H-H2O]+	162.032190	131.2
[M+HCOO]-	224.033131	154.8
[M+CH3COO]-	238.048781	180.3
[M+Na-2H]-	200.009596	139.6
[M]+	179.03438142	139.0
[M]-	179.03547858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe