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

50
Patents

286.0875 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09478 163.2
[M+Na]+ 309.07672 169.6
[M-H]- 285.08022 165.2
[M+NH4]+ 304.12132 178.5
[M+K]+ 325.05066 166.5
[M+H-H2O]+ 269.08476 156.9
[M+HCOO]- 331.08570 178.7
[M+CH3COO]- 345.10135 194.6
[M+Na-2H]- 307.06217 165.0
[M]+ 286.08695 169.1
[M]- 286.08805 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe