CID 63814318

4-iso-butylthiobenzyl alcohol

Structural Information

Molecular Formula

C₁₁H₁₆OS

SMILES

CC(C)CSC1=CC=C(C=C1)CO

InChI

InChI=1S/C11H16OS/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9,12H,7-8H2,1-2H3

InChIKey

KQPTYDQTCMCDPM-UHFFFAOYSA-N

Compound name

[4-(2-methylpropylsulfanyl)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.0922 Da
Monoisotopic Mass: 2.9
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]+	197.09948	143.2
[M+Na]+	219.08142	155.2
[M+NH4]+	214.12602	152.4
[M+K]+	235.05536	146.5
[M-H]-	195.08492	145.6
[M+Na-2H]-	217.06687	149.0
[M]+	196.09165	146.1
[M]-	196.09275	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe