CID 3009429

Chembl106731

Structural Information

Molecular Formula
C25H26Cl2O6S2
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)SC)C(=O)SC
InChI
InChI=1S/C25H26Cl2O6S2/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
InChIKey
YLSOYKKCZWGOAL-UHFFFAOYSA-N
Compound name
methyl 6,6-bis(3-chloro-4-methoxy-5-methylsulfanylcarbonylphenyl)hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.0548 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.06208 216.2
[M+Na]+ 579.04402 222.0
[M-H]- 555.04752 222.3
[M+NH4]+ 574.08862 223.6
[M+K]+ 595.01796 215.5
[M+H-H2O]+ 539.05206 210.7
[M+HCOO]- 601.05300 215.3
[M+CH3COO]- 615.06865 245.5
[M+Na-2H]- 577.02947 208.7
[M]+ 556.05425 230.8
[M]- 556.05535 230.8
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

No patent data available for this compound.