CID 95556

Alpha-(trifluoromethyl)benzyl alcohol

Structural Information

Molecular Formula
C8H7F3O
SMILES
C1=CC=C(C=C1)C(C(F)(F)F)O
InChI
InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
InChIKey
VNOMEAQPOMDWSR-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

1452
Patents

176.0449 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.052176 131.3
[M+Na]+ 199.034118 139.1
[M-H]- 175.037624 129.8
[M+NH4]+ 194.078723 150.7
[M+K]+ 215.008058 136.6
[M+H-H2O]+ 159.042160 123.9
[M+HCOO]- 221.043101 149.2
[M+CH3COO]- 235.058751 176.5
[M+Na-2H]- 197.019566 137.2
[M]+ 176.04435142 125.6
[M]- 176.04544858 125.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe