CID 30176

Diethylcarbamic acid 2-chloroethyl ester

Structural Information

Molecular Formula

C₇H₁₄ClNO₂

SMILES

CCN(CC)C(=O)OCCCl

InChI

InChI=1S/C7H14ClNO2/c1-3-9(4-2)7(10)11-6-5-8/h3-6H2,1-2H3

InChIKey

PTINMKIBBSJQMM-UHFFFAOYSA-N

Compound name

2-chloroethyl N,N-diethylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 179.0713 Da
Monoisotopic Mass: 2.1
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]+	180.078576	138.3
[M+Na]+	202.060518	145.5
[M-H]-	178.064024	140.0
[M+NH4]+	197.105123	159.9
[M+K]+	218.034458	144.9
[M+H-H2O]+	162.068560	134.1
[M+HCOO]-	224.069501	158.6
[M+CH3COO]-	238.085151	184.9
[M+Na-2H]-	200.045966	142.7
[M]+	179.07075142	143.7
[M]-	179.07184858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe