CID 393762

Nsc696443

Structural Information

Molecular Formula
C22H20Cl2O8
SMILES
COC1=C(C=C(C=C1Cl)C(=CC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H20Cl2O8/c1-28-18(25)10-13(11-6-14(21(26)31-4)19(29-2)16(23)8-11)12-7-15(22(27)32-5)20(30-3)17(24)9-12/h6-10H,1-5H3
InChIKey
HVCSWQRDGTUVLM-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.05353 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.06081 197.3
[M+Na]+ 505.04275 206.3
[M-H]- 481.04625 204.6
[M+NH4]+ 500.08735 207.1
[M+K]+ 521.01669 203.7
[M+H-H2O]+ 465.05079 191.4
[M+HCOO]- 527.05173 208.5
[M+CH3COO]- 541.06738 235.0
[M+Na-2H]- 503.02820 193.2
[M]+ 482.05298 211.6
[M]- 482.05408 211.6
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.