CID 12676

Roflurane

Structural Information

Molecular Formula

C₃H₄BrF₃O

SMILES

COC(C(F)Br)(F)F

InChI

InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3

InChIKey

YOQYDUAUSFAUER-UHFFFAOYSA-N

Compound name

2-bromo-1,1,2-trifluoro-1-methoxyethane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 389
Patents: 191.93976 Da
Monoisotopic Mass: 2.1
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]+	192.947036	130.9
[M+Na]+	214.928978	143.0
[M-H]-	190.932484	130.8
[M+NH4]+	209.973583	153.8
[M+K]+	230.902918	133.6
[M+H-H2O]+	174.937020	130.0
[M+HCOO]-	236.937961	147.9
[M+CH3COO]-	250.953611	180.4
[M+Na-2H]-	212.914426	137.8
[M]+	191.93921142	146.0
[M]-	191.94030858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe