CID 12641003

75434-63-8

Structural Information

Molecular Formula

C₁₃H₁₈O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCCO2

InChI

InChI=1S/C13H18O4S/c1-11-5-7-13(8-6-11)18(14,15)17-10-12-4-2-3-9-16-12/h5-8,12H,2-4,9-10H2,1H3

InChIKey

YNBDZQRMEDQOQM-UHFFFAOYSA-N

Compound name

oxan-2-ylmethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 270.0926 Da
Monoisotopic Mass: 2.3
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]+	271.09988	158.4
[M+Na]+	293.08182	169.8
[M+NH4]+	288.12642	166.2
[M+K]+	309.05576	162.5
[M-H]-	269.08532	162.4
[M+Na-2H]-	291.06727	164.3
[M]+	270.09205	161.6
[M]-	270.09315	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe