CID 316659

7460-82-4

Structural Information

Molecular Formula
C18H22O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H22O7S2/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKey
VYVPNTJBGPQTFA-UHFFFAOYSA-N
Compound name
2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

488
Patents

414.0807 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08798 195.0
[M+Na]+ 437.06992 201.4
[M-H]- 413.07342 200.7
[M+NH4]+ 432.11452 205.3
[M+K]+ 453.04386 196.9
[M+H-H2O]+ 397.07796 186.7
[M+HCOO]- 459.07890 206.4
[M+CH3COO]- 473.09455 216.4
[M+Na-2H]- 435.05537 198.3
[M]+ 414.08015 204.7
[M]- 414.08125 204.7
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

No patent data available for this compound.