CID 12836763

1-(4-bromobutoxy)-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C11H12BrF3O
SMILES
C1=CC(=CC(=C1)OCCCCBr)C(F)(F)F
InChI
InChI=1S/C11H12BrF3O/c12-6-1-2-7-16-10-5-3-4-9(8-10)11(13,14)15/h3-5,8H,1-2,6-7H2
InChIKey
PMAFRLNIEQFVSY-UHFFFAOYSA-N
Compound name
1-(4-bromobutoxy)-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

296.00235 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00963 160.4
[M+Na]+ 318.99157 171.6
[M-H]- 294.99507 162.7
[M+NH4]+ 314.03617 179.6
[M+K]+ 334.96551 159.7
[M+H-H2O]+ 278.99961 158.0
[M+HCOO]- 341.00055 177.3
[M+CH3COO]- 355.01620 198.0
[M+Na-2H]- 316.97702 166.0
[M]+ 296.00180 177.2
[M]- 296.00290 177.2
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