PubChemLite - (8e)-8-(4-methoxybenzylidene)-4-(4-methoxyphenyl)-6-methyl-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2(1h)-thione (C23H25N3O2S)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=C(C=C2)OC)/C3=C(C1)C(NC(=S)N3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C23H25N3O2S/c1-26-13-17(12-15-4-8-18(27-2)9-5-15)22-20(14-26)21(24-23(29)25-22)16-6-10-19(28-3)11-7-16/h4-12,21H,13-14H2,1-3H3,(H2,24,25,29)/b17-12+

InChIKey

SECUXGOCAXAHGI-SFQUDFHCSA-N

Compound name

(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

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]+	408.17403	199.7
[M+Na]+	430.15597	206.1
[M-H]-	406.15947	202.6
[M+NH4]+	425.20057	206.4
[M+K]+	446.12991	196.7
[M+H-H2O]+	390.16401	189.2
[M+HCOO]-	452.16495	205.2
[M+CH3COO]-	466.18060	205.9
[M+Na-2H]-	428.14142	197.4
[M]+	407.16620	196.2
[M]-	407.16730	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17403

199.7

[M+Na]+

430.15597

206.1

[M-H]-

406.15947

202.6

[M+NH4]+

425.20057

206.4

[M+K]+

446.12991

196.7

[M+H-H2O]+

390.16401

189.2

[M+HCOO]-

452.16495

205.2

[M+CH3COO]-

466.18060

205.9

[M+Na-2H]-

428.14142

197.4

[M]+

407.16620

196.2

[M]-

407.16730

196.2

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

(8e)-8-(4-methoxybenzylidene)-4-(4-methoxyphenyl)-6-methyl-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2(1h)-thione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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