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: 23
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	146.9
[M+Na]+	277.01167	156.7
[M-H]-	253.01517	146.0
[M+NH4]+	272.05627	164.0
[M+K]+	292.98561	152.8
[M+H-H2O]+	237.01971	139.4
[M+HCOO]-	299.02065	159.3
[M+CH3COO]-	313.03630	187.7
[M+Na-2H]-	274.99712	150.0
[M]+	254.02190	146.0
[M]-	254.02300	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe