CID 11230235

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

Structural Information

Molecular Formula

C₉H₁₇Cl₂NO₂

SMILES

CC(C)(C)OC(=O)N(CCCl)CCCl

InChI

InChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3

InChIKey

FQZLNQAUUMSUHT-UHFFFAOYSA-N

Compound name

tert-butyl N,N-bis(2-chloroethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1177
Patents: 241.06363 Da
Monoisotopic Mass: 2.3
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]+	242.070906	152.9
[M+Na]+	264.052848	160.2
[M-H]-	240.056354	154.1
[M+NH4]+	259.097453	172.6
[M+K]+	280.026788	157.7
[M+H-H2O]+	224.060890	149.7
[M+HCOO]-	286.061831	166.0
[M+CH3COO]-	300.077481	195.1
[M+Na-2H]-	262.038296	156.2
[M]+	241.06308142	159.4
[M]-	241.06417858	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe