CID 145500

2,3,6-trifluorobenzyl alcohol

Structural Information

Molecular Formula
C7H5F3O
SMILES
C1=CC(=C(C(=C1F)CO)F)F
InChI
InChI=1S/C7H5F3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2,11H,3H2
InChIKey
DWOWBLURUYIVOU-UHFFFAOYSA-N
Compound name
(2,3,6-trifluorophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

162.02925 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.036526 124.6
[M+Na]+ 185.018468 135.3
[M-H]- 161.021974 124.0
[M+NH4]+ 180.063073 145.3
[M+K]+ 200.992408 132.3
[M+H-H2O]+ 145.026510 117.4
[M+HCOO]- 207.027451 145.3
[M+CH3COO]- 221.043101 176.4
[M+Na-2H]- 183.003916 129.6
[M]+ 162.02870142 120.9
[M]- 162.02979858 120.9
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