PubChemLite - Chembl351728 (C21H21ClN6OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CSC3=NC(=CC(=N3)C)C)C(=O)NC4=C1N=C(C=C4C)Cl

InChI

InChI=1S/C21H21ClN6OS/c1-5-28-18-15(20(29)27-17-11(2)6-16(22)26-19(17)28)8-14(9-23-18)10-30-21-24-12(3)7-13(4)25-21/h6-9H,5,10H2,1-4H3,(H,27,29)

InChIKey

PKICVKLKMOBLLB-UHFFFAOYSA-N

Compound name

5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	441.12590	207.6
[M+Na]+	463.10784	220.3
[M-H]-	439.11134	208.8
[M+NH4]+	458.15244	212.6
[M+K]+	479.08178	215.2
[M+H-H2O]+	423.11588	195.0
[M+HCOO]-	485.11682	209.4
[M+CH3COO]-	499.13247	214.3
[M+Na-2H]-	461.09329	207.3
[M]+	440.11807	210.6
[M]-	440.11917	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.12590

207.6

[M+Na]+

463.10784

220.3

[M-H]-

439.11134

208.8

[M+NH4]+

458.15244

212.6

[M+K]+

479.08178

215.2

[M+H-H2O]+

423.11588

195.0

[M+HCOO]-

485.11682

209.4

[M+CH3COO]-

499.13247

214.3

[M+Na-2H]-

461.09329

207.3

[M]+

440.11807

210.6

[M]-

440.11917

210.6

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

Chembl351728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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