CID 230370

3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C17H20O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C17H20O6S2/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
InChIKey
ODVREDGIWSDQFD-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

675
Patents

384.07013 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07741 187.7
[M+Na]+ 407.05935 195.0
[M-H]- 383.06285 193.8
[M+NH4]+ 402.10395 199.5
[M+K]+ 423.03329 190.1
[M+H-H2O]+ 367.06739 179.8
[M+HCOO]- 429.06833 199.2
[M+CH3COO]- 443.08398 211.5
[M+Na-2H]- 405.04480 190.9
[M]+ 384.06958 195.7
[M]- 384.07068 195.7
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