CID 2736410

3-bromo-1,1,1-trifluorobutan-2-one

Structural Information

Molecular Formula
C4H4BrF3O
SMILES
CC(C(=O)C(F)(F)F)Br
InChI
InChI=1S/C4H4BrF3O/c1-2(5)3(9)4(6,7)8/h2H,1H3
InChIKey
MHSGADWWPRDQNH-UHFFFAOYSA-N
Compound name
3-bromo-1,1,1-trifluorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

203.93976 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.94704 134.0
[M+Na]+ 226.92898 145.9
[M-H]- 202.93248 133.8
[M+NH4]+ 221.97358 156.4
[M+K]+ 242.90292 136.0
[M+H-H2O]+ 186.93702 133.0
[M+HCOO]- 248.93796 149.9
[M+CH3COO]- 262.95361 182.5
[M+Na-2H]- 224.91443 139.2
[M]+ 203.93921 148.0
[M]- 203.94031 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe