CID 33519

1-bromo-1-chloro-1-nitroethane

Structural Information

Molecular Formula

C₂H₃BrClNO₂

SMILES

CC([N+](=O)[O-])(Cl)Br

InChI

InChI=1S/C2H3BrClNO2/c1-2(3,4)5(6)7/h1H3

InChIKey

JANZHGYIBPSXAE-UHFFFAOYSA-N

Compound name

1-bromo-1-chloro-1-nitroethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.90356 Da
Monoisotopic Mass: 1.8
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]+	187.910836	128.0
[M+Na]+	209.892778	140.8
[M-H]-	185.896284	131.7
[M+NH4]+	204.937383	151.5
[M+K]+	225.866718	126.2
[M+H-H2O]+	169.900820	134.8
[M+HCOO]-	231.901761	146.0
[M+CH3COO]-	245.917411	171.8
[M+Na-2H]-	207.878226	138.9
[M]+	186.90301142	147.0
[M]-	186.90410858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe