CID 89963196

1356924-73-6

Structural Information

Molecular Formula

C₁₂H₁₆O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(C2)O

InChI

InChI=1S/C12H16O4S/c1-9-2-4-12(5-3-9)17(14,15)16-8-10-6-11(13)7-10/h2-5,10-11,13H,6-8H2,1H3

InChIKey

DPOLGVGCYTVXLI-UHFFFAOYSA-N

Compound name

(3-hydroxycyclobutyl)methyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 256.07693 Da
Monoisotopic Mass: 1.6
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]+	257.084206	149.4
[M+Na]+	279.066148	154.7
[M-H]-	255.069654	154.4
[M+NH4]+	274.110753	159.5
[M+K]+	295.040088	155.1
[M+H-H2O]+	239.074190	137.5
[M+HCOO]-	301.075131	164.0
[M+CH3COO]-	315.090781	192.1
[M+Na-2H]-	277.051596	151.8
[M]+	256.07638142	160.7
[M]-	256.07747858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe