CID 220632

3-bromo-1,1,1-trifluoro-2-propanol

Structural Information

Molecular Formula

C₃H₄BrF₃O

SMILES

C(C(C(F)(F)F)O)Br

InChI

InChI=1S/C3H4BrF3O/c4-1-2(8)3(5,6)7/h2,8H,1H2

InChIKey

VBHIIZIQRDVGDH-UHFFFAOYSA-N

Compound name

3-bromo-1,1,1-trifluoropropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 437
Patents: 191.93976 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]+	192.94704	132.1
[M+Na]+	214.92898	143.8
[M-H]-	190.93248	130.6
[M+NH4]+	209.97358	154.4
[M+K]+	230.90292	133.4
[M+H-H2O]+	174.93702	131.3
[M+HCOO]-	236.93796	147.6
[M+CH3COO]-	250.95361	177.2
[M+Na-2H]-	212.91443	138.3
[M]+	191.93921	145.2
[M]-	191.94031	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe