CID 13066

Butyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula

C₁₁H₁₆O₃S

SMILES

CCCCOS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

InChIKey

QYJXDIUNDMRLAO-UHFFFAOYSA-N

Compound name

butyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 4129
Patents: 228.08202 Da
Monoisotopic Mass: 2.7
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]+	229.08930	150.6
[M+Na]+	251.07124	162.2
[M+NH4]+	246.11584	158.3
[M+K]+	267.04518	154.3
[M-H]-	227.07474	151.5
[M+Na-2H]-	249.05669	156.0
[M]+	228.08147	153.0
[M]-	228.08257	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe