PubChemLite - 4(1h)-pyrimidinone, 5-((3,4-dimethoxyphenyl)methyl)-2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride (C20H25N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C20H25N5O3S/c1-13-16(24-12-23-13)11-29-7-6-21-20-22-10-15(19(26)25-20)8-14-4-5-17(27-2)18(9-14)28-3/h4-5,9-10,12H,6-8,11H2,1-3H3,(H,23,24)(H2,21,22,25,26)

InChIKey

YCJDEFMVINKNBT-UHFFFAOYSA-N

Compound name

5-[(3,4-dimethoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

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]+	416.17510	197.3
[M+Na]+	438.15704	205.4
[M-H]-	414.16054	200.2
[M+NH4]+	433.20164	203.4
[M+K]+	454.13098	197.4
[M+H-H2O]+	398.16508	187.1
[M+HCOO]-	460.16602	210.5
[M+CH3COO]-	474.18167	221.7
[M+Na-2H]-	436.14249	196.0
[M]+	415.16727	202.0
[M]-	415.16837	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.17510

197.3

[M+Na]+

438.15704

205.4

[M-H]-

414.16054

200.2

[M+NH4]+

433.20164

203.4

[M+K]+

454.13098

197.4

[M+H-H2O]+

398.16508

187.1

[M+HCOO]-

460.16602

210.5

[M+CH3COO]-

474.18167

221.7

[M+Na-2H]-

436.14249

196.0

[M]+

415.16727

202.0

[M]-

415.16837

202.0

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

4(1h)-pyrimidinone, 5-((3,4-dimethoxyphenyl)methyl)-2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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