CID 381263

Nsc667683

Structural Information

Molecular Formula
C19H16Br2O7
SMILES
COC1=C(C=C(C=C1Br)C(=O)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C19H16Br2O7/c1-25-16-11(18(23)27-3)5-9(7-13(16)20)15(22)10-6-12(19(24)28-4)17(26-2)14(21)8-10/h5-8H,1-4H3
InChIKey
FYBFULFESMFBIJ-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-(3-bromo-4-methoxy-5-methoxycarbonylbenzoyl)-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

513.9263 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.93358 181.4
[M+Na]+ 536.91552 190.2
[M-H]- 512.91902 190.2
[M+NH4]+ 531.96012 193.2
[M+K]+ 552.88946 177.3
[M+H-H2O]+ 496.92356 186.7
[M+HCOO]- 558.92450 194.8
[M+CH3COO]- 572.94015 234.8
[M+Na-2H]- 534.90097 181.4
[M]+ 513.92575 221.3
[M]- 513.92685 221.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe