CID 361968

3,6,9,12-tetraoxatetradecane-1,14-diyl bis(4-methylbenzenesulfonate)

Structural Information

Molecular Formula
C24H34O10S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCOCCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C24H34O10S2/c1-21-3-7-23(8-4-21)35(25,26)33-19-17-31-15-13-29-11-12-30-14-16-32-18-20-34-36(27,28)24-9-5-22(2)6-10-24/h3-10H,11-20H2,1-2H3
InChIKey
BUHGDYPBQWWWQS-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

546.15936 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.16664 226.7
[M+Na]+ 569.14858 228.8
[M-H]- 545.15208 230.8
[M+NH4]+ 564.19318 231.0
[M+K]+ 585.12252 225.6
[M+H-H2O]+ 529.15662 216.5
[M+HCOO]- 591.15756 236.7
[M+CH3COO]- 605.17321 239.5
[M+Na-2H]- 567.13403 229.3
[M]+ 546.15881 242.2
[M]- 546.15991 242.2
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