CID 220448

Hexyl p-toluenesulfonate

Structural Information

Molecular Formula

C₁₃H₂₀O₃S

SMILES

CCCCCCOS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C13H20O3S/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3

InChIKey

IVQOVYWBHRSGJI-UHFFFAOYSA-N

Compound name

hexyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1185
Patents: 256.1133 Da
Monoisotopic Mass: 3.8
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]+	257.12058	157.7
[M+Na]+	279.10252	165.1
[M-H]-	255.10602	161.2
[M+NH4]+	274.14712	175.4
[M+K]+	295.07646	161.9
[M+H-H2O]+	239.11056	151.5
[M+HCOO]-	301.11150	175.2
[M+CH3COO]-	315.12715	193.1
[M+Na-2H]-	277.08797	160.6
[M]+	256.11275	164.0
[M]-	256.11385	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe