CID 310590

Isobutyl p-toluenesulfonate

Structural Information

Molecular Formula

C₁₁H₁₆O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C

InChI

InChI=1S/C11H16O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChIKey

QIMRPGAQCKHRKB-UHFFFAOYSA-N

Compound name

2-methylpropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 499
Patents: 228.08202 Da
Monoisotopic Mass: 2.8
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]+	229.08930	150.3
[M+Na]+	251.07124	161.6
[M+NH4]+	246.11584	157.9
[M+K]+	267.04518	154.6
[M-H]-	227.07474	151.0
[M+Na-2H]-	249.05669	155.4
[M]+	228.08147	152.6
[M]-	228.08257	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe