CID 117137

71394-00-8

Structural Information

Molecular Formula

C₁₂H₁₆O₃S

SMILES

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

InChI

InChI=1S/C12H16O3S/c1-4-10(2)9-15-16(13,14)12-7-5-11(3)6-8-12/h4-8,10H,1,9H2,2-3H3

InChIKey

QEDLZPCODIVQPU-UHFFFAOYSA-N

Compound name

2-methylbut-3-enyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 240.08202 Da
Monoisotopic Mass: 2.9
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]+	241.08930	151.7
[M+Na]+	263.07124	159.5
[M-H]-	239.07474	155.5
[M+NH4]+	258.11584	169.9
[M+K]+	279.04518	156.5
[M+H-H2O]+	223.07928	145.9
[M+HCOO]-	285.08022	168.7
[M+CH3COO]-	299.09587	190.0
[M+Na-2H]-	261.05669	154.1
[M]+	240.08147	156.4
[M]-	240.08257	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe