PubChemLite - Chembl85020 (C21H13Br2N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC(=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O)C(=O)NC3=C(C=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C21H13Br2N3O6/c22-10-4-6-14(12(8-10)20(29)30)25-18(27)16-2-1-3-17(24-16)19(28)26-15-7-5-11(23)9-13(15)21(31)32/h1-9H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

InChIKey

IKHBGMFSHPATBH-UHFFFAOYSA-N

Compound name

5-bromo-2-[[6-[(4-bromo-2-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	561.92438	192.7
[M+Na]+	583.90632	197.3
[M-H]-	559.90982	200.0
[M+NH4]+	578.95092	198.8
[M+K]+	599.88026	182.7
[M+H-H2O]+	543.91436	195.8
[M+HCOO]-	605.91530	203.5
[M+CH3COO]-	619.93095	241.0
[M+Na-2H]-	581.89177	193.0
[M]+	560.91655	224.8
[M]-	560.91765	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.92438

192.7

[M+Na]+

583.90632

197.3

[M-H]-

559.90982

200.0

[M+NH4]+

578.95092

198.8

[M+K]+

599.88026

182.7

[M+H-H2O]+

543.91436

195.8

[M+HCOO]-

605.91530

203.5

[M+CH3COO]-

619.93095

241.0

[M+Na-2H]-

581.89177

193.0

[M]+

560.91655

224.8

[M]-

560.91765

224.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl85020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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