PubChemLite - Chembl235706 (C23H23Cl2N3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)N(C)C)CC3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C23H23Cl2N3OS/c1-15-21(14-18-19(24)7-4-8-20(18)25)26-23(27-22(15)29)30-13-5-6-16-9-11-17(12-10-16)28(2)3/h4-12H,13-14H2,1-3H3,(H,26,27,29)/b6-5+

InChIKey

SVBYMERPPVSVNC-AATRIKPKSA-N

Compound name

4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-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]+	460.10118	205.8
[M+Na]+	482.08312	215.4
[M-H]-	458.08662	212.5
[M+NH4]+	477.12772	214.0
[M+K]+	498.05706	205.5
[M+H-H2O]+	442.09116	196.4
[M+HCOO]-	504.09210	211.6
[M+CH3COO]-	518.10775	214.0
[M+Na-2H]-	480.06857	203.2
[M]+	459.09335	212.9
[M]-	459.09445	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.10118

205.8

[M+Na]+

482.08312

215.4

[M-H]-

458.08662

212.5

[M+NH4]+

477.12772

214.0

[M+K]+

498.05706

205.5

[M+H-H2O]+

442.09116

196.4

[M+HCOO]-

504.09210

211.6

[M+CH3COO]-

518.10775

214.0

[M+Na-2H]-

480.06857

203.2

[M]+

459.09335

212.9

[M]-

459.09445

212.9

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

Chembl235706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe