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

152
References

44682
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.