Triticonazole metabolite (C17H20ClN3O2)

Structural Information

Molecular Formula

SMILES

CC1(C[C@H](/C(=C/C2=CC=C(C=C2)Cl)/[C@]1(CN3C=NC=N3)O)O)C

InChI

InChI=1S/C17H20ClN3O2/c1-16(2)8-15(22)14(7-12-3-5-13(18)6-4-12)17(16,23)9-21-11-19-10-20-21/h3-7,10-11,15,22-23H,8-9H2,1-2H3/b14-7-/t15-,17+/m1/s1

InChIKey

ICRKDZGIACRTIL-WFIKUFSXSA-N

Compound name

trans-(1R,2Z,3R)-2-[(4-chlorophenyl)methylidene]-5,5-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentane-1,3-diol

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]+	334.131676	175.0
[M+Na]+	356.113618	184.9
[M-H]-	332.117124	179.3
[M+NH4]+	351.158223	192.0
[M+K]+	372.087558	178.0
[M+H-H2O]+	316.121660	167.2
[M+HCOO]-	378.122601	187.7
[M+CH3COO]-	392.138251	185.5
[M+Na-2H]-	354.099066	174.7
[M]+	333.12385142	175.5
[M]-	333.12494858	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.131676

175.0

[M+Na]+

356.113618

184.9

[M-H]-

332.117124

179.3

[M+NH4]+

351.158223

192.0

[M+K]+

372.087558

178.0

[M+H-H2O]+

316.121660

167.2

[M+HCOO]-

378.122601

187.7

[M+CH3COO]-

392.138251

185.5

[M+Na-2H]-

354.099066

174.7

[M]+

333.12385142

175.5

[M]-

333.12494858

175.5

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

Triticonazole metabolite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe