CID 393000

Nsc694251

Structural Information

Molecular Formula
C20H18Br2O6
SMILES
COC1=C(C=C(C=C1Br)C(=C)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C20H18Br2O6/c1-10(11-6-13(19(23)27-4)17(25-2)15(21)8-11)12-7-14(20(24)28-5)18(26-3)16(22)9-12/h6-9H,1H2,2-5H3
InChIKey
XONWPKUJNMMKBG-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)ethenyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

511.94702 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.95430 184.1
[M+Na]+ 534.93624 192.9
[M-H]- 510.93974 192.9
[M+NH4]+ 529.98084 196.1
[M+K]+ 550.91018 179.2
[M+H-H2O]+ 494.94428 189.6
[M+HCOO]- 556.94522 197.1
[M+CH3COO]- 570.96087 235.3
[M+Na-2H]- 532.92169 183.5
[M]+ 511.94647 223.3
[M]- 511.94757 223.3
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

patents stripe