CID 393217

Nsc694754

Structural Information

Molecular Formula
C21H20Br2O7
SMILES
COC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC
InChI
InChI=1S/C21H20Br2O7/c1-26-10-15(11-6-13(20(24)29-4)18(27-2)16(22)8-11)12-7-14(21(25)30-5)19(28-3)17(23)9-12/h6-10H,1-5H3
InChIKey
KNGHEAYPVIKIIU-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-2-methoxyethenyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

541.9576 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.96488 189.7
[M+Na]+ 564.94682 197.9
[M-H]- 540.95032 198.3
[M+NH4]+ 559.99142 200.7
[M+K]+ 580.92076 184.7
[M+H-H2O]+ 524.95486 194.7
[M+HCOO]- 586.95580 202.5
[M+CH3COO]- 600.97145 238.6
[M+Na-2H]- 562.93227 188.8
[M]+ 541.95705 230.0
[M]- 541.95815 230.0
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