CID 205966

2-bromo-2-nitropropanol

Structural Information

Molecular Formula

C₃H₆BrNO₃

SMILES

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

InChI

InChI=1S/C3H6BrNO3/c1-3(4,2-6)5(7)8/h6H,2H2,1H3

InChIKey

NYWJACXVDUOPFY-UHFFFAOYSA-N

Compound name

2-bromo-2-nitropropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 215
Patents: 182.95311 Da
Monoisotopic Mass: 0.4
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]+	183.96039	130.2
[M+Na]+	205.94233	141.2
[M-H]-	181.94583	132.5
[M+NH4]+	200.98693	152.2
[M+K]+	221.91627	127.8
[M+H-H2O]+	165.95037	135.6
[M+HCOO]-	227.95131	150.9
[M+CH3COO]-	241.96696	170.1
[M+Na-2H]-	203.92778	140.6
[M]+	182.95256	147.3
[M]-	182.95366	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe