CID 3763

Isoflurane

Structural Information

Molecular Formula

C₃H₂ClF₅O

SMILES

C(C(F)(F)F)(OC(F)F)Cl

InChI

InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

InChIKey

PIWKPBJCKXDKJR-UHFFFAOYSA-N

Compound name

2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 15418
References: 97554
Patents: 183.97144 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]+	184.97872	122.9
[M+Na]+	206.96066	132.4
[M-H]-	182.96416	117.2
[M+NH4]+	202.00526	143.4
[M+K]+	222.93460	130.4
[M+H-H2O]+	166.96870	115.9
[M+HCOO]-	228.96964	134.8
[M+CH3COO]-	242.98529	179.6
[M+Na-2H]-	204.94611	126.8
[M]+	183.97089	118.3
[M]-	183.97199	118.3

Literature stripe

literature stripe

Patent stripe

patents stripe