PubChemLite - Bay-2402234 (C21H18ClF5N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN(C1=O)C2=C(C=C(C(=C2)O[C@@H](C)C(F)(F)F)C(=O)NC3=C(C=CC=C3Cl)F)F)CO

InChI

InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1

InChIKey

KNVJMHHAXCPZHF-JTQLQIEISA-N

Compound name

N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

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]+	521.10098	213.3
[M+Na]+	543.08292	224.3
[M-H]-	519.08642	213.5
[M+NH4]+	538.12752	217.7
[M+K]+	559.05686	216.7
[M+H-H2O]+	503.09096	199.9
[M+HCOO]-	565.09190	220.5
[M+CH3COO]-	579.10755	243.5
[M+Na-2H]-	541.06837	208.1
[M]+	520.09315	214.6
[M]-	520.09425	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10098

213.3

[M+Na]+

543.08292

224.3

[M-H]-

519.08642

213.5

[M+NH4]+

538.12752

217.7

[M+K]+

559.05686

216.7

[M+H-H2O]+

503.09096

199.9

[M+HCOO]-

565.09190

220.5

[M+CH3COO]-

579.10755

243.5

[M+Na-2H]-

541.06837

208.1

[M]+

520.09315

214.6

[M]-

520.09425

214.6

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

Bay-2402234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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