PubChemLite - 309281-63-8 (C26H26ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C=C(C=C3)OC)OC)N)C#N)C4=CC=C(C=C4)Cl)C(=O)C1)C

InChI

InChI=1S/C26H26ClN3O3/c1-26(2)12-20-24(21(31)13-26)23(15-5-7-16(27)8-6-15)18(14-28)25(29)30(20)19-10-9-17(32-3)11-22(19)33-4/h5-11,23H,12-13,29H2,1-4H3

InChIKey

MOJMWRXAYBUGDE-UHFFFAOYSA-N

Compound name

2-amino-4-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	464.17354	215.7
[M+Na]+	486.15548	228.2
[M-H]-	462.15898	222.5
[M+NH4]+	481.20008	225.3
[M+K]+	502.12942	217.9
[M+H-H2O]+	446.16352	200.1
[M+HCOO]-	508.16446	224.9
[M+CH3COO]-	522.18011	222.7
[M+Na-2H]-	484.14093	213.3
[M]+	463.16571	213.5
[M]-	463.16681	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.17354

215.7

[M+Na]+

486.15548

228.2

[M-H]-

462.15898

222.5

[M+NH4]+

481.20008

225.3

[M+K]+

502.12942

217.9

[M+H-H2O]+

446.16352

200.1

[M+HCOO]-

508.16446

224.9

[M+CH3COO]-

522.18011

222.7

[M+Na-2H]-

484.14093

213.3

[M]+

463.16571

213.5

[M]-

463.16681

213.5

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

309281-63-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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