PubChemLite - (8e)-6-methyl-2-oxo-4-(p-tolyl)-8-(p-tolylmethylene)-3,4,5,7-tetrahydro-1h-1,6-naphthyridine-3-carbonitrile (C25H25N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C/2\CN(CC3=C2NC(=O)C(C3C4=CC=C(C=C4)C)C#N)C

InChI

InChI=1S/C25H25N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12,21,23H,14-15H2,1-3H3,(H,27,29)/b20-12+

InChIKey

NXJFWALUXRRDAK-UDWIEESQSA-N

Compound name

(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-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]+	384.20705	199.4
[M+Na]+	406.18899	208.8
[M-H]-	382.19249	203.0
[M+NH4]+	401.23359	207.3
[M+K]+	422.16293	197.1
[M+H-H2O]+	366.19703	182.3
[M+HCOO]-	428.19797	208.4
[M+CH3COO]-	442.21362	205.4
[M+Na-2H]-	404.17444	196.9
[M]+	383.19922	189.1
[M]-	383.20032	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.20705

199.4

[M+Na]+

406.18899

208.8

[M-H]-

382.19249

203.0

[M+NH4]+

401.23359

207.3

[M+K]+

422.16293

197.1

[M+H-H2O]+

366.19703

182.3

[M+HCOO]-

428.19797

208.4

[M+CH3COO]-

442.21362

205.4

[M+Na-2H]-

404.17444

196.9

[M]+

383.19922

189.1

[M]-

383.20032

189.1

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

(8e)-6-methyl-2-oxo-4-(p-tolyl)-8-(p-tolylmethylene)-3,4,5,7-tetrahydro-1h-1,6-naphthyridine-3-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe