CID 79008

3-bromo-1,1,1-trifluoroacetone

Structural Information

Molecular Formula
C3H2BrF3O
SMILES
C(C(=O)C(F)(F)F)Br
InChI
InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
InChIKey
ONZQYZKCUHFORE-UHFFFAOYSA-N
Compound name
3-bromo-1,1,1-trifluoropropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

8878
Patents

189.9241 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.93138 129.1
[M+Na]+ 212.91332 141.6
[M-H]- 188.91682 129.1
[M+NH4]+ 207.95792 152.2
[M+K]+ 228.88726 131.7
[M+H-H2O]+ 172.92136 128.4
[M+HCOO]- 234.92230 146.3
[M+CH3COO]- 248.93795 178.9
[M+Na-2H]- 210.89877 136.1
[M]+ 189.92355 143.5
[M]- 189.92465 143.5
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