CID 5240407

55524-92-0

Structural Information

Molecular Formula

C₁₂H₁₈O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC(C)OC

InChI

InChI=1S/C12H18O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3

InChIKey

HISPATBMMMNTSD-UHFFFAOYSA-N

Compound name

3-methoxybutyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 258.0926 Da
Monoisotopic Mass: 2.1
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]+	259.099876	156.3
[M+Na]+	281.081818	163.6
[M-H]-	257.085324	160.0
[M+NH4]+	276.126423	173.8
[M+K]+	297.055758	161.7
[M+H-H2O]+	241.089860	150.2
[M+HCOO]-	303.090801	173.3
[M+CH3COO]-	317.106451	192.9
[M+Na-2H]-	279.067266	158.9
[M]+	258.09205142	163.1
[M]-	258.09314858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe