PubChemLite - 1245157-85-0 (C24H28ClN7O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOC(=O)C

InChI

InChI=1S/C24H28ClN7O3S/c1-15-5-4-6-18(25)22(15)30-23(34)19-14-26-24(36-19)29-20-13-21(28-16(2)27-20)32-9-7-31(8-10-32)11-12-35-17(3)33/h4-6,13-14H,7-12H2,1-3H3,(H,30,34)(H,26,27,28,29)

InChIKey

DUDJNQNGJZMKQN-UHFFFAOYSA-N

Compound name

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate

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]+	530.17354	222.0
[M+Na]+	552.15548	227.5
[M-H]-	528.15898	228.5
[M+NH4]+	547.20008	223.3
[M+K]+	568.12942	220.2
[M+H-H2O]+	512.16352	210.3
[M+HCOO]-	574.16446	227.2
[M+CH3COO]-	588.18011	227.1
[M+Na-2H]-	550.14093	217.8
[M]+	529.16571	225.4
[M]-	529.16681	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.17354

222.0

[M+Na]+

552.15548

227.5

[M-H]-

528.15898

228.5

[M+NH4]+

547.20008

223.3

[M+K]+

568.12942

220.2

[M+H-H2O]+

512.16352

210.3

[M+HCOO]-

574.16446

227.2

[M+CH3COO]-

588.18011

227.1

[M+Na-2H]-

550.14093

217.8

[M]+

529.16571

225.4

[M]-

529.16681

225.4

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

1245157-85-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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