CID 18930981

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

Structural Information

Molecular Formula

C₁₂H₁₅Br₂NO₂

SMILES

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

InChI

InChI=1S/C12H15Br2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2

InChIKey

KZXFVMMTKPFXAO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 362.94696 Da
Monoisotopic Mass: 3.7
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]+	363.95424	159.8
[M+Na]+	385.93618	167.7
[M-H]-	361.93968	166.6
[M+NH4]+	380.98078	176.7
[M+K]+	401.91012	152.8
[M+H-H2O]+	345.94422	165.9
[M+HCOO]-	407.94516	176.1
[M+CH3COO]-	421.96081	214.9
[M+Na-2H]-	383.92163	165.1
[M]+	362.94641	195.5
[M]-	362.94751	195.5

Literature stripe

literature stripe

Patent stripe

patents stripe