CID 11076628

2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C12H18O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOC
InChI
InChI=1S/C12H18O5S/c1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2/h3-6H,7-10H2,1-2H3
InChIKey
PBKGNJXLJQARIN-UHFFFAOYSA-N
Compound name
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

469
Patents

274.0875 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09478 159.7
[M+Na]+ 297.07672 167.1
[M-H]- 273.08022 163.3
[M+NH4]+ 292.12132 176.4
[M+K]+ 313.05066 165.2
[M+H-H2O]+ 257.08476 153.1
[M+HCOO]- 319.08570 177.9
[M+CH3COO]- 333.10135 194.2
[M+Na-2H]- 295.06217 163.5
[M]+ 274.08695 168.5
[M]- 274.08805 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe