PubChemLite - Chembl235707 (C23H19Cl2N3OS)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C23H19Cl2N3OS/c1-2-17-21(13-18-19(24)6-3-7-20(18)25)27-23(28-22(17)29)30-12-4-5-15-8-10-16(14-26)11-9-15/h3-11H,2,12-13H2,1H3,(H,27,28,29)/b5-4+

InChIKey

CWMRFRMALNULQF-SNAWJCMRSA-N

Compound name

4-[(E)-3-[[4-[(2,6-dichlorophenyl)methyl]-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]prop-1-enyl]benzonitrile

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]+	456.06988	208.3
[M+Na]+	478.05182	220.8
[M-H]-	454.05532	212.0
[M+NH4]+	473.09642	215.3
[M+K]+	494.02576	208.9
[M+H-H2O]+	438.05986	193.2
[M+HCOO]-	500.06080	210.4
[M+CH3COO]-	514.07645	214.7
[M+Na-2H]-	476.03727	205.1
[M]+	455.06205	208.5
[M]-	455.06315	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.06988

208.3

[M+Na]+

478.05182

220.8

[M-H]-

454.05532

212.0

[M+NH4]+

473.09642

215.3

[M+K]+

494.02576

208.9

[M+H-H2O]+

438.05986

193.2

[M+HCOO]-

500.06080

210.4

[M+CH3COO]-

514.07645

214.7

[M+Na-2H]-

476.03727

205.1

[M]+

455.06205

208.5

[M]-

455.06315

208.5

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

Chembl235707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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