CID 2725114

3-bromo-1,1,1-trifluoropropane

Structural Information

Molecular Formula
C3H4BrF3
SMILES
C(CBr)C(F)(F)F
InChI
InChI=1S/C3H4BrF3/c4-2-1-3(5,6)7/h1-2H2
InChIKey
SAUGMJLWYLQPEM-UHFFFAOYSA-N
Compound name
3-bromo-1,1,1-trifluoropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1905
Patents

175.94485 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.95213 127.9
[M+Na]+ 198.93407 140.4
[M-H]- 174.93757 127.8
[M+NH4]+ 193.97867 151.6
[M+K]+ 214.90801 130.2
[M+H-H2O]+ 158.94211 127.3
[M+HCOO]- 220.94305 145.6
[M+CH3COO]- 234.95870 177.3
[M+Na-2H]- 196.91952 136.0
[M]+ 175.94430 142.2
[M]- 175.94540 142.2
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