PubChemLite - Oxmetidine (C19H21N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)

InChIKey

YTBDPHYVGACIPC-UHFFFAOYSA-N

Compound name

5-(1,3-benzodioxol-5-ylmethyl)-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]+	400.14378	190.8
[M+Na]+	422.12572	199.7
[M-H]-	398.12922	196.2
[M+NH4]+	417.17032	197.7
[M+K]+	438.09966	194.4
[M+H-H2O]+	382.13376	182.7
[M+HCOO]-	444.13470	202.3
[M+CH3COO]-	458.15035	199.5
[M+Na-2H]-	420.11117	190.1
[M]+	399.13595	194.7
[M]-	399.13705	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.14378

190.8

[M+Na]+

422.12572

199.7

[M-H]-

398.12922

196.2

[M+NH4]+

417.17032

197.7

[M+K]+

438.09966

194.4

[M+H-H2O]+

382.13376

182.7

[M+HCOO]-

444.13470

202.3

[M+CH3COO]-

458.15035

199.5

[M+Na-2H]-

420.11117

190.1

[M]+

399.13595

194.7

[M]-

399.13705

194.7

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

Oxmetidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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