Voriconazole n-oxide (C16H14F3N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=NC=[N+](C=C1F)[O-])[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O

InChI

InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

InChIKey

KPLFPLUCFPRUHU-MGPLVRAMSA-N

Compound name

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

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]+	366.117226	180.0
[M+Na]+	388.099168	188.6
[M-H]-	364.102674	178.2
[M+NH4]+	383.143773	185.4
[M+K]+	404.073108	176.9
[M+H-H2O]+	348.107210	171.2
[M+HCOO]-	410.108151	190.9
[M+CH3COO]-	424.123801	203.2
[M+Na-2H]-	386.084616	184.3
[M]+	365.10940142	174.3
[M]-	365.11049858	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.117226

180.0

[M+Na]+

388.099168

188.6

[M-H]-

364.102674

178.2

[M+NH4]+

383.143773

185.4

[M+K]+

404.073108

176.9

[M+H-H2O]+

348.107210

171.2

[M+HCOO]-

410.108151

190.9

[M+CH3COO]-

424.123801

203.2

[M+Na-2H]-

386.084616

184.3

[M]+

365.10940142

174.3

[M]-

365.11049858

174.3

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

Voriconazole n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe