PubChemLite - Chembl13693 (C22H18Br2N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)N)NC(=O)NC2=CC(=C(C=C2Br)Br)NC(=O)NC3=CC=CC=C3C(=O)N

InChI

InChI=1S/C22H18Br2N6O4/c23-13-9-14(24)18(30-22(34)28-16-8-4-2-6-12(16)20(26)32)10-17(13)29-21(33)27-15-7-3-1-5-11(15)19(25)31/h1-10H,(H2,25,31)(H2,26,32)(H2,27,29,33)(H2,28,30,34)

InChIKey

ZXCXBKHCTZDQCN-UHFFFAOYSA-N

Compound name

2-[[2,4-dibromo-5-[(2-carbamoylphenyl)carbamoylamino]phenyl]carbamoylamino]benzamide

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]+	588.98293	205.2
[M+Na]+	610.96487	207.0
[M-H]-	586.96837	213.4
[M+NH4]+	606.00947	210.5
[M+K]+	626.93881	191.2
[M+H-H2O]+	570.97291	203.9
[M+HCOO]-	632.97385	219.7
[M+CH3COO]-	646.98950	255.8
[M+Na-2H]-	608.95032	204.2
[M]+	587.97510	232.5
[M]-	587.97620	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.98293

205.2

[M+Na]+

610.96487

207.0

[M-H]-

586.96837

213.4

[M+NH4]+

606.00947

210.5

[M+K]+

626.93881

191.2

[M+H-H2O]+

570.97291

203.9

[M+HCOO]-

632.97385

219.7

[M+CH3COO]-

646.98950

255.8

[M+Na-2H]-

608.95032

204.2

[M]+

587.97510

232.5

[M]-

587.97620

232.5

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

Chembl13693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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