PubChemLite - Chembl292679 (C19H17ClF2N4O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H17ClF2N4O2/c1-12(25-18(27)13-2-4-14(20)5-3-13)19(28,9-26-11-23-10-24-26)16-7-6-15(21)8-17(16)22/h2-8,10-12,28H,9H2,1H3,(H,25,27)/t12-,19-/m1/s1

InChIKey

HFKZQSLASHSBRA-CWTRNNRKSA-N

Compound name

4-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide

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]+	407.10808	190.7
[M+Na]+	429.09002	198.2
[M-H]-	405.09352	193.1
[M+NH4]+	424.13462	198.6
[M+K]+	445.06396	191.1
[M+H-H2O]+	389.09806	179.0
[M+HCOO]-	451.09900	201.2
[M+CH3COO]-	465.11465	220.4
[M+Na-2H]-	427.07547	191.2
[M]+	406.10025	190.4
[M]-	406.10135	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.10808

190.7

[M+Na]+

429.09002

198.2

[M-H]-

405.09352

193.1

[M+NH4]+

424.13462

198.6

[M+K]+

445.06396

191.1

[M+H-H2O]+

389.09806

179.0

[M+HCOO]-

451.09900

201.2

[M+CH3COO]-

465.11465

220.4

[M+Na-2H]-

427.07547

191.2

[M]+

406.10025

190.4

[M]-

406.10135

190.4

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

Chembl292679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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