CID 36155

32527-15-4

Structural Information

Molecular Formula
C20H18O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC#CC#CCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C20H18O6S2/c1-17-7-11-19(12-8-17)27(21,22)25-15-5-3-4-6-16-26-28(23,24)20-13-9-18(2)10-14-20/h7-14H,15-16H2,1-2H3
InChIKey
DXMVSZQXZAMXJA-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)sulfonyloxyhexa-2,4-diynyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

88
Patents

418.05447 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06175 219.8
[M+Na]+ 441.04369 230.1
[M-H]- 417.04719 224.3
[M+NH4]+ 436.08829 226.9
[M+K]+ 457.01763 224.3
[M+H-H2O]+ 401.05173 204.7
[M+HCOO]- 463.05267 220.6
[M+CH3COO]- 477.06832 229.7
[M+Na-2H]- 439.02914 216.5
[M]+ 418.05392 216.0
[M]- 418.05502 216.0
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