CID 165885411

1-bromo-3-(trifluoromethyl)bicyclo[1.1.1]pentane

Structural Information

Molecular Formula
C6H6BrF3
SMILES
C1C2(CC1(C2)Br)C(F)(F)F
InChI
InChI=1S/C6H6BrF3/c7-5-1-4(2-5,3-5)6(8,9)10/h1-3H2
InChIKey
MNHGTYUQOIUFJY-UHFFFAOYSA-N
Compound name
1-bromo-3-(trifluoromethyl)bicyclo[1.1.1]pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.9605 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.96778 140.3
[M+Na]+ 236.94972 149.2
[M-H]- 212.95322 143.8
[M+NH4]+ 231.99432 149.5
[M+K]+ 252.92366 147.2
[M+H-H2O]+ 196.95776 133.2
[M+HCOO]- 258.95870 150.3
[M+CH3COO]- 272.97435 210.4
[M+Na-2H]- 234.93517 149.5
[M]+ 213.95995 173.9
[M]- 213.96105 173.9
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

No patent data available for this compound.