CID 10253524

Chembl70309

Structural Information

Molecular Formula

C₂₀H₁₈BrN₅O₃

SMILES

CC1=C(C=CC(=C1)NC(=O)NC(=O)C2=CC=CC=C2NC)OC3=NC=C(C=N3)Br

InChI

InChI=1S/C20H18BrN5O3/c1-12-9-14(7-8-17(12)29-20-23-10-13(21)11-24-20)25-19(28)26-18(27)15-5-3-4-6-16(15)22-2/h3-11,22H,1-2H3,(H2,25,26,27,28)

InChIKey

QPXHZBJIVOTXDI-UHFFFAOYSA-N

Compound name

N-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(methylamino)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 455.0593 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

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]+	456.066576	194.1
[M+Na]+	478.048518	201.7
[M-H]-	454.052024	203.4
[M+NH4]+	473.093123	202.6
[M+K]+	494.022458	189.3
[M+H-H2O]+	438.056560	188.3
[M+HCOO]-	500.057501	214.1
[M+CH3COO]-	514.073151	232.8
[M+Na-2H]-	476.033966	199.1
[M]+	455.05875142	212.6
[M]-	455.05984858	212.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.