PubChemLite - 65273-94-1 (C28H26ClN3O)

Structural Information

Molecular Formula

SMILES

CCN1CC2=C(C3=C(C=CC(=C3)OC)N=C2/C=C/C4=CC=CC=C4)N(C1)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C28H26ClN3O/c1-3-31-18-25-27(14-12-20-8-5-4-6-9-20)30-26-15-13-23(33-2)17-24(26)28(25)32(19-31)22-11-7-10-21(29)16-22/h4-17H,3,18-19H2,1-2H3/b14-12+

InChIKey

JQJPIQDBZBRUTN-WYMLVPIESA-N

Compound name

1-(3-chlorophenyl)-3-ethyl-9-methoxy-5-[(E)-2-phenylethenyl]-2,4-dihydropyrimido[5,4-c]quinoline

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]+	456.18373	217.1
[M+Na]+	478.16567	225.3
[M-H]-	454.16917	222.9
[M+NH4]+	473.21027	223.8
[M+K]+	494.13961	214.8
[M+H-H2O]+	438.17371	202.7
[M+HCOO]-	500.17465	225.2
[M+CH3COO]-	514.19030	223.5
[M+Na-2H]-	476.15112	218.3
[M]+	455.17590	218.6
[M]-	455.17700	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.18373

217.1

[M+Na]+

478.16567

225.3

[M-H]-

454.16917

222.9

[M+NH4]+

473.21027

223.8

[M+K]+

494.13961

214.8

[M+H-H2O]+

438.17371

202.7

[M+HCOO]-

500.17465

225.2

[M+CH3COO]-

514.19030

223.5

[M+Na-2H]-

476.15112

218.3

[M]+

455.17590

218.6

[M]-

455.17700

218.6

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

65273-94-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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