PubChemLite - (8e)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylene]-6-methyl-2-oxo-3,4,5,7-tetrahydro-1h-1,6-naphthyridine-3-carbonitrile (C25H25N3O3)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=C(C=C2)OC)/C3=C(C1)C(C(C(=O)N3)C#N)C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H25N3O3/c1-28-14-18(12-16-4-8-19(30-2)9-5-16)24-22(15-28)23(21(13-26)25(29)27-24)17-6-10-20(31-3)11-7-17/h4-12,21,23H,14-15H2,1-3H3,(H,27,29)/b18-12+

InChIKey

BYWADQXDHCQNLC-LDADJPATSA-N

Compound name

(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-2-oxo-3,4,5,7-tetrahydro-1H-1,6-naphthyridine-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]+	416.19688	203.8
[M+Na]+	438.17882	212.6
[M-H]-	414.18232	207.3
[M+NH4]+	433.22342	210.2
[M+K]+	454.15276	202.5
[M+H-H2O]+	398.18686	186.3
[M+HCOO]-	460.18780	213.0
[M+CH3COO]-	474.20345	209.4
[M+Na-2H]-	436.16427	201.6
[M]+	415.18905	196.0
[M]-	415.19015	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.19688

203.8

[M+Na]+

438.17882

212.6

[M-H]-

414.18232

207.3

[M+NH4]+

433.22342

210.2

[M+K]+

454.15276

202.5

[M+H-H2O]+

398.18686

186.3

[M+HCOO]-

460.18780

213.0

[M+CH3COO]-

474.20345

209.4

[M+Na-2H]-

436.16427

201.6

[M]+

415.18905

196.0

[M]-

415.19015

196.0

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

(8e)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylene]-6-methyl-2-oxo-3,4,5,7-tetrahydro-1h-1,6-naphthyridine-3-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe