CID 86767394

1628953-52-5

Structural Information

Molecular Formula
C9H8BrF3O
SMILES
CC1=C(C=CC(=C1)Br)C(C(F)(F)F)O
InChI
InChI=1S/C9H8BrF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4,8,14H,1H3
InChIKey
GHJHUDRBFFIVGS-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

267.97107 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.97835 151.1
[M+Na]+ 290.96029 163.2
[M-H]- 266.96379 152.9
[M+NH4]+ 286.00489 170.9
[M+K]+ 306.93423 151.3
[M+H-H2O]+ 250.96833 149.5
[M+HCOO]- 312.96927 166.3
[M+CH3COO]- 326.98492 191.7
[M+Na-2H]- 288.94574 155.5
[M]+ 267.97052 165.1
[M]- 267.97162 165.1
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