PubChemLite - Chembl235705 (C21H17Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=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/C21H17Cl2N3O3S/c1-13-19(12-16-17(22)5-2-6-18(16)23)24-21(25-20(13)27)30-11-3-4-14-7-9-15(10-8-14)26(28)29/h2-10H,11-12H2,1H3,(H,24,25,27)/b4-3+

InChIKey

LGLGBCYKVXGUKZ-ONEGZZNKSA-N

Compound name

4-[(2,6-dichlorophenyl)methyl]-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]+	462.04405	204.2
[M+Na]+	484.02599	212.0
[M-H]-	460.02949	209.3
[M+NH4]+	479.07059	210.3
[M+K]+	499.99993	198.2
[M+H-H2O]+	444.03403	199.6
[M+HCOO]-	506.03497	209.8
[M+CH3COO]-	520.05062	221.0
[M+Na-2H]-	482.01144	204.3
[M]+	461.03622	207.8
[M]-	461.03732	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.04405

204.2

[M+Na]+

484.02599

212.0

[M-H]-

460.02949

209.3

[M+NH4]+

479.07059

210.3

[M+K]+

499.99993

198.2

[M+H-H2O]+

444.03403

199.6

[M+HCOO]-

506.03497

209.8

[M+CH3COO]-

520.05062

221.0

[M+Na-2H]-

482.01144

204.3

[M]+

461.03622

207.8

[M]-

461.03732

207.8

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

Chembl235705

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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