CID 139598260

Metconazole metabolite

Structural Information

Molecular Formula
C17H20ClN3O2
SMILES
CC1(CCC(C1(CN2C=NC=N2)O)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C17H20ClN3O2/c1-16(2)8-7-14(15(22)12-3-5-13(18)6-4-12)17(16,23)9-21-11-19-10-20-21/h3-6,10-11,14,23H,7-9H2,1-2H3
InChIKey
ZSWLSOCWSGWJQL-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[2-hydroxy-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

333.1244 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13168 174.3
[M+Na]+ 356.11362 183.3
[M-H]- 332.11712 179.6
[M+NH4]+ 351.15822 191.5
[M+K]+ 372.08756 177.8
[M+H-H2O]+ 316.12166 166.0
[M+HCOO]- 378.12260 187.5
[M+CH3COO]- 392.13825 184.9
[M+Na-2H]- 354.09907 174.0
[M]+ 333.12385 175.7
[M]- 333.12495 175.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe