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

36
Patents

267.97107 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.978346 151.1
[M+Na]+ 290.960288 163.2
[M-H]- 266.963794 152.9
[M+NH4]+ 286.004893 170.9
[M+K]+ 306.934228 151.3
[M+H-H2O]+ 250.968330 149.5
[M+HCOO]- 312.969271 166.3
[M+CH3COO]- 326.984921 191.7
[M+Na-2H]- 288.945736 155.5
[M]+ 267.97052142 165.1
[M]- 267.97161858 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