CID 274377

(6-((((4-methylphenyl)sulfonyl)oxy)methyl)-3-cyclohexen-1-yl)methyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C22H26O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CC=CCC2COS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H26O6S2/c1-17-7-11-21(12-8-17)29(23,24)27-15-19-5-3-4-6-20(19)16-28-30(25,26)22-13-9-18(2)10-14-22/h3-4,7-14,19-20H,5-6,15-16H2,1-2H3
InChIKey
IJTLQNHNJKDWSK-UHFFFAOYSA-N
Compound name
[6-[(4-methylphenyl)sulfonyloxymethyl]cyclohex-3-en-1-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1171 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12438 204.9
[M+Na]+ 473.10632 210.2
[M-H]- 449.10982 213.1
[M+NH4]+ 468.15092 213.6
[M+K]+ 489.08026 204.8
[M+H-H2O]+ 433.11436 196.1
[M+HCOO]- 495.11530 213.6
[M+CH3COO]- 509.13095 224.1
[M+Na-2H]- 471.09177 206.7
[M]+ 450.11655 209.9
[M]- 450.11765 209.9
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.