PubChemLite - Chembl455899 (C23H21ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=NC(=NC(=C2)C3=CC=C(C=C3)Cl)N)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H21ClN4O3/c24-17-4-1-14(2-5-17)18-12-19(27-23(25)26-18)15-7-9-28(10-8-15)22(29)16-3-6-20-21(11-16)31-13-30-20/h1-6,11-12,15H,7-10,13H2,(H2,25,26,27)

InChIKey

SITCSMQBPMZCBQ-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

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]+	437.13750	206.0
[M+Na]+	459.11944	212.7
[M-H]-	435.12294	215.8
[M+NH4]+	454.16404	210.7
[M+K]+	475.09338	207.5
[M+H-H2O]+	419.12748	193.8
[M+HCOO]-	481.12842	213.8
[M+CH3COO]-	495.14407	213.3
[M+Na-2H]-	457.10489	204.5
[M]+	436.12967	205.0
[M]-	436.13077	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.13750

206.0

[M+Na]+

459.11944

212.7

[M-H]-

435.12294

215.8

[M+NH4]+

454.16404

210.7

[M+K]+

475.09338

207.5

[M+H-H2O]+

419.12748

193.8

[M+HCOO]-

481.12842

213.8

[M+CH3COO]-

495.14407

213.3

[M+Na-2H]-

457.10489

204.5

[M]+

436.12967

205.0

[M]-

436.13077

205.0

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

Chembl455899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe