CID 19763115

1-(bromomethyl)-4-(trifluoromethyl)cyclohexane

Structural Information

Molecular Formula
C8H12BrF3
SMILES
C1CC(CCC1CBr)C(F)(F)F
InChI
InChI=1S/C8H12BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h6-7H,1-5H2
InChIKey
OLFWEZJQUZTRPE-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-(trifluoromethyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

244.00745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.01473 150.3
[M+Na]+ 266.99667 160.0
[M-H]- 243.00017 152.2
[M+NH4]+ 262.04127 171.4
[M+K]+ 282.97061 148.9
[M+H-H2O]+ 227.00471 148.8
[M+HCOO]- 289.00565 164.0
[M+CH3COO]- 303.02130 188.8
[M+Na-2H]- 264.98212 154.6
[M]+ 244.00690 160.6
[M]- 244.00800 160.6
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