CID 67681

349-75-7

Structural Information

Molecular Formula
C8H7F3O
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CO
InChI
InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
InChIKey
BXEHKCUWIODEDE-UHFFFAOYSA-N
Compound name
[3-(trifluoromethyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1309
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 130.8
[M+Na]+ 199.034118 139.9
[M-H]- 175.037624 129.7
[M+NH4]+ 194.078723 150.6
[M+K]+ 215.008058 137.0
[M+H-H2O]+ 159.042160 123.6
[M+HCOO]- 221.043101 149.7
[M+CH3COO]- 235.058751 176.8
[M+Na-2H]- 197.019566 137.3
[M]+ 176.04435142 126.2
[M]- 176.04544858 126.2
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