CID 22211

3-phenylcarbazic acid 2-chloroethyl ester

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₂

SMILES

C1=CC=C(C=C1)NNC(=O)OCCCl

InChI

InChI=1S/C9H11ClN2O2/c10-6-7-14-9(13)12-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)

InChIKey

USNITRHKQFTWEY-UHFFFAOYSA-N

Compound name

2-chloroethyl N-anilinocarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.0509 Da
Monoisotopic Mass: 1.4
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]+	215.05818	144.0
[M+Na]+	237.04012	150.6
[M-H]-	213.04362	147.4
[M+NH4]+	232.08472	162.7
[M+K]+	253.01406	147.4
[M+H-H2O]+	197.04816	138.2
[M+HCOO]-	259.04910	165.8
[M+CH3COO]-	273.06475	187.6
[M+Na-2H]-	235.02557	151.1
[M]+	214.05035	145.9
[M]-	214.05145	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe