CID 19077576

101691-65-0

Structural Information

Molecular Formula

C₁₃H₁₈O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCOCC2

InChI

InChI=1S/C13H18O4S/c1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12/h2-5,12H,6-10H2,1H3

InChIKey

DCBKCZSYJRZBDB-UHFFFAOYSA-N

Compound name

oxan-4-ylmethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 312
Patents: 270.0926 Da
Monoisotopic Mass: 2.0
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	158.2
[M+Na]+	293.08182	164.0
[M-H]-	269.08532	165.0
[M+NH4]+	288.12642	173.4
[M+K]+	309.05576	162.6
[M+H-H2O]+	253.08986	151.5
[M+HCOO]-	315.09080	172.6
[M+CH3COO]-	329.10645	192.1
[M+Na-2H]-	291.06727	162.3
[M]+	270.09205	159.8
[M]-	270.09315	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe