PubChemLite - Chembl235067 (C22H19Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)[N+](=O)[O-])CC3=C(C=CC=C3Cl)Cl

InChI

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

InChIKey

LLBQTUMSGVWBPN-SNAWJCMRSA-N

Compound name

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-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	208.5
[M+Na]+	498.04165	215.8
[M-H]-	474.04515	213.4
[M+NH4]+	493.08625	214.0
[M+K]+	514.01559	201.9
[M+H-H2O]+	458.04969	203.7
[M+HCOO]-	520.05063	213.8
[M+CH3COO]-	534.06628	223.8
[M+Na-2H]-	496.02710	208.2
[M]+	475.05188	212.5
[M]-	475.05298	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.05971

208.5

[M+Na]+

498.04165

215.8

[M-H]-

474.04515

213.4

[M+NH4]+

493.08625

214.0

[M+K]+

514.01559

201.9

[M+H-H2O]+

458.04969

203.7

[M+HCOO]-

520.05063

213.8

[M+CH3COO]-

534.06628

223.8

[M+Na-2H]-

496.02710

208.2

[M]+

475.05188

212.5

[M]-

475.05298

212.5

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

Chembl235067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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