CID 15737676

86537-30-6

Structural Information

Molecular Formula

C₁₁H₁₂O₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C23CC2C3

InChI

InChI=1S/C11H12O2S/c1-8-2-4-10(5-3-8)14(12,13)11-6-9(11)7-11/h2-5,9H,6-7H2,1H3

InChIKey

PDNMOVXVLOFEBV-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.0558 Da
Monoisotopic Mass: 1.9
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]+	209.06308	151.3
[M+Na]+	231.04502	160.6
[M-H]-	207.04852	159.2
[M+NH4]+	226.08962	161.8
[M+K]+	247.01896	159.2
[M+H-H2O]+	191.05306	146.6
[M+HCOO]-	253.05400	166.2
[M+CH3COO]-	267.06965	195.5
[M+Na-2H]-	229.03047	156.1
[M]+	208.05525	158.7
[M]-	208.05635	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe