CID 57368624

5-chloro-2-(trifluoromethoxy)benzyl alcohol

Structural Information

Molecular Formula

C₈H₆ClF₃O₂

SMILES

C1=CC(=C(C=C1Cl)CO)OC(F)(F)F

InChI

InChI=1S/C8H6ClF3O2/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3,13H,4H2

InChIKey

JIVPVUAGDRWIBR-UHFFFAOYSA-N

Compound name

[5-chloro-2-(trifluoromethoxy)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 226.00084 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.00812	138.0
[M+Na]+	248.99006	148.7
[M-H]-	224.99356	137.1
[M+NH4]+	244.03466	156.9
[M+K]+	264.96400	144.3
[M+H-H2O]+	208.99810	131.6
[M+HCOO]-	270.99904	152.7
[M+CH3COO]-	285.01469	183.8
[M+Na-2H]-	246.97551	143.5
[M]+	226.00029	137.3
[M]-	226.00139	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe