CID 67087270

1214330-94-5

Structural Information

Molecular Formula
C8H6BrF3O
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)Br)CO
InChI
InChI=1S/C8H6BrF3O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3,13H,4H2
InChIKey
RXILCRCVSXPTRR-UHFFFAOYSA-N
Compound name
[2-bromo-3-(trifluoromethyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

253.95541 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.962686 146.3
[M+Na]+ 276.944628 159.1
[M-H]- 252.948134 148.2
[M+NH4]+ 271.989233 166.7
[M+K]+ 292.918568 147.0
[M+H-H2O]+ 236.952670 144.9
[M+HCOO]- 298.953611 162.8
[M+CH3COO]- 312.969261 188.1
[M+Na-2H]- 274.930076 152.4
[M]+ 253.95486142 160.6
[M]- 253.95595858 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