CID 86210

Metconazole

Structural Information

Molecular Formula
C17H22ClN3O
SMILES
CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
InChIKey
XWPZUHJBOLQNMN-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

33
References

43853
Patents

319.14514 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15242 172.5
[M+Na]+ 342.13436 181.8
[M-H]- 318.13786 177.5
[M+NH4]+ 337.17896 190.5
[M+K]+ 358.10830 175.6
[M+H-H2O]+ 302.14240 163.7
[M+HCOO]- 364.14334 186.3
[M+CH3COO]- 378.15899 183.3
[M+Na-2H]- 340.11981 172.9
[M]+ 319.14459 173.6
[M]- 319.14569 173.6
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