CID 550523

1,1-dibromo-3,3,3-trifluoroacetone

Structural Information

Molecular Formula
C3HBr2F3O
SMILES
C(C(=O)C(F)(F)F)(Br)Br
InChI
InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
InChIKey
HEPPAPZASXFWTB-UHFFFAOYSA-N
Compound name
3,3-dibromo-1,1,1-trifluoropropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1213
Patents

267.83463 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.84191 139.5
[M+Na]+ 290.82385 150.9
[M-H]- 266.82735 141.0
[M+NH4]+ 285.86845 159.3
[M+K]+ 306.79779 135.5
[M+H-H2O]+ 250.83189 146.0
[M+HCOO]- 312.83283 151.3
[M+CH3COO]- 326.84848 198.1
[M+Na-2H]- 288.80930 144.7
[M]+ 267.83408 169.0
[M]- 267.83518 169.0
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