PubChemLite - Mk-5108 (C22H21ClFN3O3S)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O

InChI

InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)

InChIKey

LCVIRAZGMYMNNT-UHFFFAOYSA-N

Compound name

4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid

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]+	462.10491	202.2
[M+Na]+	484.08685	208.7
[M-H]-	460.09035	209.5
[M+NH4]+	479.13145	211.5
[M+K]+	500.06079	201.4
[M+H-H2O]+	444.09489	192.0
[M+HCOO]-	506.09583	209.5
[M+CH3COO]-	520.11148	209.7
[M+Na-2H]-	482.07230	200.5
[M]+	461.09708	202.9
[M]-	461.09818	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.10491

202.2

[M+Na]+

484.08685

208.7

[M-H]-

460.09035

209.5

[M+NH4]+

479.13145

211.5

[M+K]+

500.06079

201.4

[M+H-H2O]+

444.09489

192.0

[M+HCOO]-

506.09583

209.5

[M+CH3COO]-

520.11148

209.7

[M+Na-2H]-

482.07230

200.5

[M]+

461.09708

202.9

[M]-

461.09818

202.9

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

Mk-5108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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