CID 97461

P-toluenesulfonic acid, thio-, s-decyl ester

Structural Information

Molecular Formula

C₁₇H₂₈O₂S₂

SMILES

CCCCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C17H28O2S2/c1-3-4-5-6-7-8-9-10-15-20-21(18,19)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3

InChIKey

BJWRHSVAOWXOSZ-UHFFFAOYSA-N

Compound name

1-decylsulfanylsulfonyl-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 328.15308 Da
Monoisotopic Mass: 6.5
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]+	329.160356	177.1
[M+Na]+	351.142298	182.6
[M-H]-	327.145804	179.3
[M+NH4]+	346.186903	192.0
[M+K]+	367.116238	176.4
[M+H-H2O]+	311.150340	170.0
[M+HCOO]-	373.151281	187.3
[M+CH3COO]-	387.166931	207.4
[M+Na-2H]-	349.127746	176.0
[M]+	328.15253142	183.8
[M]-	328.15362858	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe