CID 66461

Hexaconazole

Structural Information

Molecular Formula
C14H17Cl2N3O
SMILES
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
InChIKey
STMIIPIFODONDC-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

150
References

42251
Patents

313.07486 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08214 171.4
[M+Na]+ 336.06408 180.4
[M-H]- 312.06758 171.9
[M+NH4]+ 331.10868 184.4
[M+K]+ 352.03802 173.5
[M+H-H2O]+ 296.07212 162.7
[M+HCOO]- 358.07306 179.4
[M+CH3COO]- 372.08871 200.2
[M+Na-2H]- 334.04953 174.0
[M]+ 313.07431 175.1
[M]- 313.07541 175.1
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