PubChemLite - 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-n-[(1s)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide (C20H23N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=NC(=C(S3)C(=O)N[C@@H](C)CO)C)C

InChI

InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1

InChIKey

PEGXADGTBNRSGV-ZDUSSCGKSA-N

Compound name

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

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]+	398.16454	194.6
[M+Na]+	420.14648	201.9
[M-H]-	396.14998	200.4
[M+NH4]+	415.19108	203.1
[M+K]+	436.12042	195.5
[M+H-H2O]+	380.15452	184.9
[M+HCOO]-	442.15546	209.3
[M+CH3COO]-	456.17111	225.3
[M+Na-2H]-	418.13193	192.4
[M]+	397.15671	197.5
[M]-	397.15781	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.16454

194.6

[M+Na]+

420.14648

201.9

[M-H]-

396.14998

200.4

[M+NH4]+

415.19108

203.1

[M+K]+

436.12042

195.5

[M+H-H2O]+

380.15452

184.9

[M+HCOO]-

442.15546

209.3

[M+CH3COO]-

456.17111

225.3

[M+Na-2H]-

418.13193

192.4

[M]+

397.15671

197.5

[M]-

397.15781

197.5

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

2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-n-[(1s)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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