CID 470585

Chembl88269

Structural Information

Molecular Formula
C18H14Br2N2O7
SMILES
C1=CC(=C(C=C1Br)C(=O)O)NC(=O)COCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C18H14Br2N2O7/c19-9-1-3-13(11(5-9)17(25)26)21-15(23)7-29-8-16(24)22-14-4-2-10(20)6-12(14)18(27)28/h1-6H,7-8H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKey
HUIDHROYJBZAET-UHFFFAOYSA-N
Compound name
5-bromo-2-[[2-[2-(4-bromo-2-carboxyanilino)-2-oxoethoxy]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.9168 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.92408 186.4
[M+Na]+ 550.90602 191.0
[M-H]- 526.90952 192.0
[M+NH4]+ 545.95062 194.8
[M+K]+ 566.87996 176.1
[M+H-H2O]+ 510.91406 189.4
[M+HCOO]- 572.91500 198.0
[M+CH3COO]- 586.93065 235.8
[M+Na-2H]- 548.89147 186.1
[M]+ 527.91625 219.7
[M]- 527.91735 219.7
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

No patent data available for this compound.