PubChemLite - Chembl4436189 (C16H16ClN5O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC=C1Cl)C2=CC=C(N2)C(=O)N[C@@H](CN)C3=NC=C(S3)CO

InChI

InChI=1S/C16H16ClN5O2S/c17-9-1-2-11(19-6-9)12-3-4-13(21-12)15(24)22-14(5-18)16-20-7-10(8-23)25-16/h1-4,6-7,14,21,23H,5,8,18H2,(H,22,24)/t14-/m0/s1

InChIKey

XBKGTFMYROZVLH-AWEZNQCLSA-N

Compound name

N-[(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-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]+	378.07860	182.6
[M+Na]+	400.06054	191.0
[M-H]-	376.06404	187.5
[M+NH4]+	395.10514	193.5
[M+K]+	416.03448	183.9
[M+H-H2O]+	360.06858	174.6
[M+HCOO]-	422.06952	194.5
[M+CH3COO]-	436.08517	191.9
[M+Na-2H]-	398.04599	180.4
[M]+	377.07077	185.2
[M]-	377.07187	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.07860

182.6

[M+Na]+

400.06054

191.0

[M-H]-

376.06404

187.5

[M+NH4]+

395.10514

193.5

[M+K]+

416.03448

183.9

[M+H-H2O]+

360.06858

174.6

[M+HCOO]-

422.06952

194.5

[M+CH3COO]-

436.08517

191.9

[M+Na-2H]-

398.04599

180.4

[M]+

377.07077

185.2

[M]-

377.07187

185.2

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

Chembl4436189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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