PubChemLite - 3-(4-bromophenyl)-2-[(e)-3-[4-(5-hydroxyoxadiazolidin-3-yl)phenyl]-3-oxo-prop-1-enyl]quinazolin-4-one (C25H19BrN4O4)

Structural Information

Molecular Formula

SMILES

C1C(ONN1C2=CC=C(C=C2)C(=O)/C=C/C3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Br)O

InChI

InChI=1S/C25H19BrN4O4/c26-17-7-11-19(12-8-17)30-23(27-21-4-2-1-3-20(21)25(30)33)14-13-22(31)16-5-9-18(10-6-16)29-15-24(32)34-28-29/h1-14,24,28,32H,15H2/b14-13+

InChIKey

OKJDYCVPSWTVQE-BUHFOSPRSA-N

Compound name

3-(4-bromophenyl)-2-[(E)-3-[4-(5-hydroxyoxadiazolidin-3-yl)phenyl]-3-oxoprop-1-enyl]quinazolin-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]+	519.06624	215.0
[M+Na]+	541.04818	224.2
[M-H]-	517.05168	224.1
[M+NH4]+	536.09278	219.2
[M+K]+	557.02212	211.2
[M+H-H2O]+	501.05622	210.5
[M+HCOO]-	563.05716	224.5
[M+CH3COO]-	577.07281	222.9
[M+Na-2H]-	539.03363	214.7
[M]+	518.05841	231.6
[M]-	518.05951	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.06624

215.0

[M+Na]+

541.04818

224.2

[M-H]-

517.05168

224.1

[M+NH4]+

536.09278

219.2

[M+K]+

557.02212

211.2

[M+H-H2O]+

501.05622

210.5

[M+HCOO]-

563.05716

224.5

[M+CH3COO]-

577.07281

222.9

[M+Na-2H]-

539.03363

214.7

[M]+

518.05841

231.6

[M]-

518.05951

231.6

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

3-(4-bromophenyl)-2-[(e)-3-[4-(5-hydroxyoxadiazolidin-3-yl)phenyl]-3-oxo-prop-1-enyl]quinazolin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe