CID 521006

406-81-5

Structural Information

Molecular Formula
C4H6BrF3
SMILES
C(CC(F)(F)F)CBr
InChI
InChI=1S/C4H6BrF3/c5-3-1-2-4(6,7)8/h1-3H2
InChIKey
DBCAQXHNJOFNGC-UHFFFAOYSA-N
Compound name
4-bromo-1,1,1-trifluorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18118
Patents

189.9605 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.96778 132.6
[M+Na]+ 212.94972 144.7
[M-H]- 188.95322 132.4
[M+NH4]+ 207.99432 155.9
[M+K]+ 228.92366 134.3
[M+H-H2O]+ 172.95776 131.8
[M+HCOO]- 234.95870 150.0
[M+CH3COO]- 248.97435 180.1
[M+Na-2H]- 210.93517 140.2
[M]+ 189.95995 147.3
[M]- 189.96105 147.3
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