CID 12553191

N-cbz-n,n-bis(2-chloroethyl)amine

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₂

SMILES

C1=CC=C(C=C1)COC(=O)N(CCCl)CCCl

InChI

InChI=1S/C12H15Cl2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2

InChIKey

OBBMVFKOKGRDGS-UHFFFAOYSA-N

Compound name

benzyl N,N-bis(2-chloroethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 275.04797 Da
Monoisotopic Mass: 3.4
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]+	276.055246	159.6
[M+Na]+	298.037188	166.4
[M-H]-	274.040694	163.3
[M+NH4]+	293.081793	177.3
[M+K]+	314.011128	162.3
[M+H-H2O]+	258.045230	154.2
[M+HCOO]-	320.046171	174.8
[M+CH3COO]-	334.061821	199.5
[M+Na-2H]-	296.022636	163.2
[M]+	275.04742142	165.7
[M]-	275.04851858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe