CID 3562

Halothane

Structural Information

Molecular Formula
C2HBrClF3
SMILES
C(C(F)(F)F)(Cl)Br
InChI
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
InChIKey
BCQZXOMGPXTTIC-UHFFFAOYSA-N
Compound name
2-bromo-2-chloro-1,1,1-trifluoroethane
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

14496
References

40897
Patents

195.89021 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.89749 126.7
[M+Na]+ 218.87943 140.4
[M-H]- 194.88293 126.8
[M+NH4]+ 213.92403 150.5
[M+K]+ 234.85337 128.6
[M+H-H2O]+ 178.88747 127.1
[M+HCOO]- 240.88841 139.6
[M+CH3COO]- 254.90406 178.9
[M+Na-2H]- 216.86488 134.1
[M]+ 195.88966 141.8
[M]- 195.89076 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe