CID 316652

Triethylene glycol di-p-tosylate

Structural Information

Molecular Formula
C20H26O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C20H26O8S2/c1-17-3-7-19(8-4-17)29(21,22)27-15-13-25-11-12-26-14-16-28-30(23,24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKey
KCONMNWPRXAWKK-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

526
Patents

458.1069 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11418 206.0
[M+Na]+ 481.09612 211.0
[M-H]- 457.09962 211.2
[M+NH4]+ 476.14072 214.3
[M+K]+ 497.07006 206.9
[M+H-H2O]+ 441.10416 197.1
[M+HCOO]- 503.10510 217.0
[M+CH3COO]- 517.12075 224.2
[M+Na-2H]- 479.08157 209.0
[M]+ 458.10635 217.6
[M]- 458.10745 217.6
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