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

1
Annotation Hits: 0
References: 382
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]+	192.94704	130.9
[M+Na]+	214.92898	143.0
[M-H]-	190.93248	130.8
[M+NH4]+	209.97358	153.8
[M+K]+	230.90292	133.6
[M+H-H2O]+	174.93702	130.0
[M+HCOO]-	236.93796	147.9
[M+CH3COO]-	250.95361	180.4
[M+Na-2H]-	212.91443	137.8
[M]+	191.93921	146.0
[M]-	191.94031	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe