CID 57963382

1003843-94-4

Structural Information

Molecular Formula

C₉H₉F₃O₃S

SMILES

CS(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)CO

InChI

InChI=1S/C9H9F3O3S/c1-16(14,15)8-3-6(5-13)2-7(4-8)9(10,11)12/h2-4,13H,5H2,1H3

InChIKey

HBIQLOSUNLJCEF-UHFFFAOYSA-N

Compound name

[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 254.02245 Da
Monoisotopic Mass: 1.2
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]+	255.02973	158.3
[M+Na]+	277.01167	166.0
[M+NH4]+	272.05627	162.6
[M+K]+	292.98561	160.6
[M-H]-	253.01517	153.4
[M+Na-2H]-	274.99712	160.2
[M]+	254.02190	158.1
[M]-	254.02300	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe