CID 91693

Penconazole

Structural Information

Molecular Formula
C13H15Cl2N3
SMILES
CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
InChIKey
WKBPZYKAUNRMKP-UHFFFAOYSA-N
Compound name
1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

132
References

75981
Patents

283.0643 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.071576 162.1
[M+Na]+ 306.053518 171.5
[M-H]- 282.057024 163.7
[M+NH4]+ 301.098123 176.9
[M+K]+ 322.027458 165.1
[M+H-H2O]+ 266.061560 152.9
[M+HCOO]- 328.062501 172.4
[M+CH3COO]- 342.078151 172.9
[M+Na-2H]- 304.038966 163.8
[M]+ 283.06375142 165.9
[M]- 283.06484858 165.9
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