4(1h)-pyrimidinone, 2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride (C21H27N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27N5O4S/c1-13-16(25-12-24-13)11-31-6-5-22-21-23-10-15(20(27)26-21)7-14-8-17(28-2)19(30-4)18(9-14)29-3/h8-10,12H,5-7,11H2,1-4H3,(H,24,25)(H2,22,23,26,27)

InChIKey

ZGIWZRZVCPIVMC-UHFFFAOYSA-N

Compound name

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]-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]+	446.185656	204.9
[M+Na]+	468.167598	212.9
[M-H]-	444.171104	207.9
[M+NH4]+	463.212203	209.8
[M+K]+	484.141538	205.4
[M+H-H2O]+	428.175640	194.5
[M+HCOO]-	490.176581	217.7
[M+CH3COO]-	504.192231	228.1
[M+Na-2H]-	466.153046	202.6
[M]+	445.17783142	211.5
[M]-	445.17892858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.185656

204.9

[M+Na]+

468.167598

212.9

[M-H]-

444.171104

207.9

[M+NH4]+

463.212203

209.8

[M+K]+

484.141538

205.4

[M+H-H2O]+

428.175640

194.5

[M+HCOO]-

490.176581

217.7

[M+CH3COO]-

504.192231

228.1

[M+Na-2H]-

466.153046

202.6

[M]+

445.17783142

211.5

[M]-

445.17892858

211.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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