CID 395589

Nsc700302

Structural Information

Molecular Formula
C24H25Cl3O6
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCCCl)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C24H25Cl3O6/c1-30-21-17(23(28)32-3)10-14(12-19(21)26)16(8-6-5-7-9-25)15-11-18(24(29)33-4)22(31-2)20(27)13-15/h8,10-13H,5-7,9H2,1-4H3
InChIKey
DNLMSPBGXSFJIW-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[6-chloro-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.07166 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.07894 208.8
[M+Na]+ 537.06088 217.2
[M-H]- 513.06438 214.3
[M+NH4]+ 532.10548 217.8
[M+K]+ 553.03482 211.9
[M+H-H2O]+ 497.06892 203.1
[M+HCOO]- 559.06986 214.3
[M+CH3COO]- 573.08551 240.3
[M+Na-2H]- 535.04633 203.3
[M]+ 514.07111 222.3
[M]- 514.07221 222.3
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.