PubChemLite - Danirixin (C19H21ClFN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)[C@H]3CCCNC3)O

InChI

InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1

InChIKey

NGYNBSHYFOFVLS-LBPRGKRZSA-N

Compound name

1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea

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]+	442.09981	196.8
[M+Na]+	464.08175	202.2
[M-H]-	440.08525	200.9
[M+NH4]+	459.12635	204.0
[M+K]+	480.05569	194.8
[M+H-H2O]+	424.08979	188.3
[M+HCOO]-	486.09073	202.4
[M+CH3COO]-	500.10638	224.8
[M+Na-2H]-	462.06720	196.3
[M]+	441.09198	194.4
[M]-	441.09308	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.09981

196.8

[M+Na]+

464.08175

202.2

[M-H]-

440.08525

200.9

[M+NH4]+

459.12635

204.0

[M+K]+

480.05569

194.8

[M+H-H2O]+

424.08979

188.3

[M+HCOO]-

486.09073

202.4

[M+CH3COO]-

500.10638

224.8

[M+Na-2H]-

462.06720

196.3

[M]+

441.09198

194.4

[M]-

441.09308

194.4

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

Danirixin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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