CID 3034921

1,2-propanediol, 3-(2-propenyloxy)-, mono(4-methylbenzenesulfonate)

Structural Information

Molecular Formula

C₁₃H₁₈O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(COCC=C)O

InChI

InChI=1S/C13H18O5S/c1-3-8-17-9-12(14)10-18-19(15,16)13-6-4-11(2)5-7-13/h3-7,12,14H,1,8-10H2,2H3

InChIKey

JQCKHRKQBPRBTF-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 286.0875 Da
Monoisotopic Mass: 1.3
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]+	287.094776	163.2
[M+Na]+	309.076718	169.6
[M-H]-	285.080224	165.2
[M+NH4]+	304.121323	178.5
[M+K]+	325.050658	166.5
[M+H-H2O]+	269.084760	156.9
[M+HCOO]-	331.085701	178.7
[M+CH3COO]-	345.101351	194.6
[M+Na-2H]-	307.062166	165.0
[M]+	286.08695142	169.1
[M]-	286.08804858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe