CID 12621595

10437-85-1

Structural Information

Molecular Formula

C₁₁H₁₄O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCC2

InChI

InChI=1S/C11H14O3S/c1-9-5-7-11(8-6-9)15(12,13)14-10-3-2-4-10/h5-8,10H,2-4H2,1H3

InChIKey

XYXWCEWUIUOMAU-UHFFFAOYSA-N

Compound name

cyclobutyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 193
Patents: 226.06636 Da
Monoisotopic Mass: 2.5
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]+	227.07364	140.9
[M+Na]+	249.05558	146.7
[M-H]-	225.05908	147.3
[M+NH4]+	244.10018	152.8
[M+K]+	265.02952	147.5
[M+H-H2O]+	209.06362	129.1
[M+HCOO]-	271.06456	157.3
[M+CH3COO]-	285.08021	188.5
[M+Na-2H]-	247.04103	144.7
[M]+	226.06581	152.0
[M]-	226.06691	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe