PubChemLite - 7062-43-3 (C23H27N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)SC1=NC2=C(C(C3=C(N2)CC(CC3=O)(C)C)C4=CC=C(C=C4)OC)C(=O)N1

InChI

InChI=1S/C23H27N3O3S/c1-12(2)30-22-25-20-19(21(28)26-22)17(13-6-8-14(29-5)9-7-13)18-15(24-20)10-23(3,4)11-16(18)27/h6-9,12,17H,10-11H2,1-5H3,(H2,24,25,26,28)

InChIKey

FOCHCPWERKKZGY-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

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]+	426.18458	201.9
[M+Na]+	448.16652	210.1
[M-H]-	424.17002	203.1
[M+NH4]+	443.21112	211.2
[M+K]+	464.14046	202.6
[M+H-H2O]+	408.17456	192.6
[M+HCOO]-	470.17550	206.0
[M+CH3COO]-	484.19115	208.6
[M+Na-2H]-	446.15197	201.4
[M]+	425.17675	203.0
[M]-	425.17785	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.18458

201.9

[M+Na]+

448.16652

210.1

[M-H]-

424.17002

203.1

[M+NH4]+

443.21112

211.2

[M+K]+

464.14046

202.6

[M+H-H2O]+

408.17456

192.6

[M+HCOO]-

470.17550

206.0

[M+CH3COO]-

484.19115

208.6

[M+Na-2H]-

446.15197

201.4

[M]+

425.17675

203.0

[M]-

425.17785

203.0

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

7062-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe