PubChemLite - 1-acetyl-3-[5-[(e)-2-(4-dimethylaminophenyl)vinyl]-6-methyl-1,2,4-triazin-3-yl]-2-thioxo-hexahydropyrimidine-4,6-dione (C20H20N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(N=N1)N2C(=O)CC(=O)N(C2=S)C(=O)C)/C=C/C3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C20H20N6O3S/c1-12-16(10-7-14-5-8-15(9-6-14)24(3)4)21-19(23-22-12)26-18(29)11-17(28)25(13(2)27)20(26)30/h5-10H,11H2,1-4H3/b10-7+

InChIKey

JKCHYJJPHILHDZ-JXMROGBWSA-N

Compound name

1-acetyl-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	425.13905	203.2
[M+Na]+	447.12099	212.0
[M-H]-	423.12449	208.1
[M+NH4]+	442.16559	207.4
[M+K]+	463.09493	204.8
[M+H-H2O]+	407.12903	191.9
[M+HCOO]-	469.12997	212.7
[M+CH3COO]-	483.14562	233.0
[M+Na-2H]-	445.10644	199.6
[M]+	424.13122	205.3
[M]-	424.13232	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.13905

203.2

[M+Na]+

447.12099

212.0

[M-H]-

423.12449

208.1

[M+NH4]+

442.16559

207.4

[M+K]+

463.09493

204.8

[M+H-H2O]+

407.12903

191.9

[M+HCOO]-

469.12997

212.7

[M+CH3COO]-

483.14562

233.0

[M+Na-2H]-

445.10644

199.6

[M]+

424.13122

205.3

[M]-

424.13232

205.3

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

1-acetyl-3-[5-[(e)-2-(4-dimethylaminophenyl)vinyl]-6-methyl-1,2,4-triazin-3-yl]-2-thioxo-hexahydropyrimidine-4,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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