CID 393142

Nsc694555

Structural Information

Molecular Formula
C21H20Br2O6
SMILES
CC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC
InChI
InChI=1S/C21H20Br2O6/c1-6-13(11-7-14(20(24)28-4)18(26-2)16(22)9-11)12-8-15(21(25)29-5)19(27-3)17(23)10-12/h6-10H,1-5H3
InChIKey
LQAREXMTMIRDAA-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)prop-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

525.96265 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.96993 188.3
[M+Na]+ 548.95187 196.9
[M-H]- 524.95537 197.0
[M+NH4]+ 543.99647 199.9
[M+K]+ 564.92581 183.0
[M+H-H2O]+ 508.95991 193.7
[M+HCOO]- 570.96085 201.1
[M+CH3COO]- 584.97650 237.0
[M+Na-2H]- 546.93732 187.3
[M]+ 525.96210 227.7
[M]- 525.96320 227.7
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