CID 79531

2-bromo-2-nitropropane

Structural Information

Molecular Formula

C₃H₆BrNO₂

SMILES

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

InChI

InChI=1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3

InChIKey

OADSZWXMXIWZSQ-UHFFFAOYSA-N

Compound name

2-bromo-2-nitropropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1548
Patents: 166.95819 Da
Monoisotopic Mass: 1.5
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]+	167.96547	127.0
[M+Na]+	189.94741	138.7
[M-H]-	165.95091	130.8
[M+NH4]+	184.99201	150.5
[M+K]+	205.92135	125.9
[M+H-H2O]+	149.95545	132.7
[M+HCOO]-	211.95639	149.0
[M+CH3COO]-	225.97204	171.0
[M+Na-2H]-	187.93286	137.8
[M]+	166.95764	144.7
[M]-	166.95874	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe