PubChemLite - 81262-80-8 (C27H25FN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=CC=C5)F

InChI

InChI=1S/C27H25FN4O2S/c1-19-6-4-8-21(16-19)30-12-14-31(15-13-30)25(33)18-35-27-29-24-11-3-2-10-23(24)26(34)32(27)22-9-5-7-20(28)17-22/h2-11,16-17H,12-15,18H2,1H3

InChIKey

MVSPWWCGJDTDBW-UHFFFAOYSA-N

Compound name

3-(3-fluorophenyl)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-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]+	489.17548	219.4
[M+Na]+	511.15742	226.6
[M-H]-	487.16092	225.2
[M+NH4]+	506.20202	221.7
[M+K]+	527.13136	216.9
[M+H-H2O]+	471.16546	204.7
[M+HCOO]-	533.16640	225.4
[M+CH3COO]-	547.18205	224.6
[M+Na-2H]-	509.14287	217.4
[M]+	488.16765	217.8
[M]-	488.16875	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17548

219.4

[M+Na]+

511.15742

226.6

[M-H]-

487.16092

225.2

[M+NH4]+

506.20202

221.7

[M+K]+

527.13136

216.9

[M+H-H2O]+

471.16546

204.7

[M+HCOO]-

533.16640

225.4

[M+CH3COO]-

547.18205

224.6

[M+Na-2H]-

509.14287

217.4

[M]+

488.16765

217.8

[M]-

488.16875

217.8

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

81262-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe