PubChemLite - Chembl235714 (C22H19Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)[N+](=O)[O-])C(C)C3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C22H19Cl2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+

InChIKey

LVWRSFHPJDIVID-SNAWJCMRSA-N

Compound name

4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-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]+	476.05971	206.7
[M+Na]+	498.04165	213.7
[M-H]-	474.04515	211.7
[M+NH4]+	493.08625	212.2
[M+K]+	514.01559	200.4
[M+H-H2O]+	458.04969	202.2
[M+HCOO]-	520.05063	211.1
[M+CH3COO]-	534.06628	224.5
[M+Na-2H]-	496.02710	205.6
[M]+	475.05188	210.3
[M]-	475.05298	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.05971

206.7

[M+Na]+

498.04165

213.7

[M-H]-

474.04515

211.7

[M+NH4]+

493.08625

212.2

[M+K]+

514.01559

200.4

[M+H-H2O]+

458.04969

202.2

[M+HCOO]-

520.05063

211.1

[M+CH3COO]-

534.06628

224.5

[M+Na-2H]-

496.02710

205.6

[M]+

475.05188

210.3

[M]-

475.05298

210.3

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

Chembl235714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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