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]+ 336.14733 175.0
[M+Na]+ 358.12927 184.6
[M-H]- 334.13277 179.3
[M+NH4]+ 353.17387 192.0
[M+K]+ 374.10321 178.3
[M+H-H2O]+ 318.13731 167.2
[M+HCOO]- 380.13825 187.6
[M+CH3COO]- 394.15390 185.5
[M+Na-2H]- 356.11472 174.9
[M]+ 335.13950 176.4
[M]- 335.14060 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.