PubChemLite - 81262-74-0 (C26H22ClFN4O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)Cl)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=CC=C5)F

InChI

InChI=1S/C26H22ClFN4O2S/c27-18-8-10-20(11-9-18)30-12-14-31(15-13-30)24(33)17-35-26-29-23-7-2-1-6-22(23)25(34)32(26)21-5-3-4-19(28)16-21/h1-11,16H,12-15,17H2

InChIKey

OWVAWGNJADCSFL-UHFFFAOYSA-N

Compound name

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)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]+	509.12090	218.6
[M+Na]+	531.10284	226.8
[M-H]-	507.10634	224.4
[M+NH4]+	526.14744	221.1
[M+K]+	547.07678	216.7
[M+H-H2O]+	491.11088	204.3
[M+HCOO]-	553.11182	220.5
[M+CH3COO]-	567.12747	224.0
[M+Na-2H]-	529.08829	216.9
[M]+	508.11307	219.2
[M]-	508.11417	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12090

218.6

[M+Na]+

531.10284

226.8

[M-H]-

507.10634

224.4

[M+NH4]+

526.14744

221.1

[M+K]+

547.07678

216.7

[M+H-H2O]+

491.11088

204.3

[M+HCOO]-

553.11182

220.5

[M+CH3COO]-

567.12747

224.0

[M+Na-2H]-

529.08829

216.9

[M]+

508.11307

219.2

[M]-

508.11417

219.2

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

81262-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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