CID 177546109

2-hydroxy-metconazole

Structural Information

Molecular Formula
C17H22ClN3O2
SMILES
CC1(CCC(C1(CN2C=NC=N2)O)CC3=C(C=C(C=C3)Cl)O)C
InChI
InChI=1S/C17H22ClN3O2/c1-16(2)6-5-13(7-12-3-4-14(18)8-15(12)22)17(16,23)9-21-11-19-10-20-21/h3-4,8,10-11,13,22-23H,5-7,9H2,1-2H3
InChIKey
XAQNKKPKTJAWBT-UHFFFAOYSA-N
Compound name
5-chloro-2-[[2-hydroxy-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.14005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.147326 175.0
[M+Na]+ 358.129268 184.6
[M-H]- 334.132774 179.3
[M+NH4]+ 353.173873 192.0
[M+K]+ 374.103208 178.3
[M+H-H2O]+ 318.137310 167.2
[M+HCOO]- 380.138251 187.6
[M+CH3COO]- 394.153901 185.5
[M+Na-2H]- 356.114716 174.9
[M]+ 335.13950142 176.4
[M]- 335.14059858 176.4
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

No patent data available for this compound.