PubChemLite - 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1h)-one (C24H20Cl2F2N4O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1)C2=CC(=C3CNC(=O)N(C3=C2)C4=C(C=CC=C4Cl)Cl)C5=C(C=C(C=C5)F)F

InChI

InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)

InChIKey

YAWZIQKDHQIHOS-UHFFFAOYSA-N

Compound name

1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-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]+	489.10552	215.8
[M+Na]+	511.08746	224.2
[M-H]-	487.09096	216.8
[M+NH4]+	506.13206	218.1
[M+K]+	527.06140	212.1
[M+H-H2O]+	471.09550	200.4
[M+HCOO]-	533.09644	211.6
[M+CH3COO]-	547.11209	219.6
[M+Na-2H]-	509.07291	211.8
[M]+	488.09769	208.9
[M]-	488.09879	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.10552

215.8

[M+Na]+

511.08746

224.2

[M-H]-

487.09096

216.8

[M+NH4]+

506.13206

218.1

[M+K]+

527.06140

212.1

[M+H-H2O]+

471.09550

200.4

[M+HCOO]-

533.09644

211.6

[M+CH3COO]-

547.11209

219.6

[M+Na-2H]-

509.07291

211.8

[M]+

488.09769

208.9

[M]-

488.09879

208.9

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

1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe