PubChemLite - Chembl5267410 (C26H19BrClN5O)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)C4=CC=CC=C4)N)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H19BrClN5O/c1-2-20-22(15-8-11-18(28)12-9-15)23(29)32-26(31-20)33-24(16-6-4-3-5-7-16)30-21-13-10-17(27)14-19(21)25(33)34/h3-14H,2H2,1H3,(H2,29,31,32)

InChIKey

RUEIWONKXLIVJN-UHFFFAOYSA-N

Compound name

3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one

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]+	532.05342	220.1
[M+Na]+	554.03536	233.2
[M-H]-	530.03886	230.2
[M+NH4]+	549.07996	225.6
[M+K]+	570.00930	216.8
[M+H-H2O]+	514.04340	213.4
[M+HCOO]-	576.04434	230.2
[M+CH3COO]-	590.05999	228.9
[M+Na-2H]-	552.02081	223.4
[M]+	531.04559	240.5
[M]-	531.04669	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.05342

220.1

[M+Na]+

554.03536

233.2

[M-H]-

530.03886

230.2

[M+NH4]+

549.07996

225.6

[M+K]+

570.00930

216.8

[M+H-H2O]+

514.04340

213.4

[M+HCOO]-

576.04434

230.2

[M+CH3COO]-

590.05999

228.9

[M+Na-2H]-

552.02081

223.4

[M]+

531.04559

240.5

[M]-

531.04669

240.5

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

Chembl5267410

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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