PubChemLite - 117039-03-9 (C25H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1)CC(CN2CCOCC2)SC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H27ClN4O3S/c26-18-7-9-19(10-8-18)30-24(32)21-4-1-2-5-22(21)27-25(30)34-20(16-28-12-14-33-15-13-28)17-29-11-3-6-23(29)31/h1-2,4-5,7-10,20H,3,6,11-17H2

InChIKey

IZKAOPACAVYOBW-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]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]+	499.15651	217.1
[M+Na]+	521.13845	223.1
[M-H]-	497.14195	224.8
[M+NH4]+	516.18305	220.5
[M+K]+	537.11239	216.3
[M+H-H2O]+	481.14649	205.3
[M+HCOO]-	543.14743	218.2
[M+CH3COO]-	557.16308	222.7
[M+Na-2H]-	519.12390	212.1
[M]+	498.14868	218.2
[M]-	498.14978	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15651

217.1

[M+Na]+

521.13845

223.1

[M-H]-

497.14195

224.8

[M+NH4]+

516.18305

220.5

[M+K]+

537.11239

216.3

[M+H-H2O]+

481.14649

205.3

[M+HCOO]-

543.14743

218.2

[M+CH3COO]-

557.16308

222.7

[M+Na-2H]-

519.12390

212.1

[M]+

498.14868

218.2

[M]-

498.14978

218.2

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

117039-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe