CID 395587

Nsc700300

Structural Information

Molecular Formula
C23H22Cl2O8
SMILES
COC1=C(C=C(C=C1Cl)C(=CCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C23H22Cl2O8/c1-29-19(26)7-6-14(12-8-15(22(27)32-4)20(30-2)17(24)10-12)13-9-16(23(28)33-5)21(31-3)18(25)11-13/h6,8-11H,7H2,1-5H3
InChIKey
JGZVILFSPZKESZ-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-methoxy-4-oxobut-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.06918 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.07646 201.9
[M+Na]+ 519.05840 210.4
[M-H]- 495.06190 209.0
[M+NH4]+ 514.10300 211.1
[M+K]+ 535.03234 207.7
[M+H-H2O]+ 479.06644 195.8
[M+HCOO]- 541.06738 212.8
[M+CH3COO]- 555.08303 237.8
[M+Na-2H]- 517.04385 197.3
[M]+ 496.06863 216.6
[M]- 496.06973 216.6
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.