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

510
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

literature stripe

Patent stripe

patents stripe