CID 86138

Fenbuconazole

Structural Information

Molecular Formula
C19H17ClN4
SMILES
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
InChI
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
InChIKey
RQDJADAKIFFEKQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

41
References

37519
Patents

336.11417 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12145 182.6
[M+Na]+ 359.10339 191.9
[M-H]- 335.10689 184.8
[M+NH4]+ 354.14799 192.0
[M+K]+ 375.07733 182.6
[M+H-H2O]+ 319.11143 164.3
[M+HCOO]- 381.11237 193.1
[M+CH3COO]- 395.12802 190.1
[M+Na-2H]- 357.08884 185.5
[M]+ 336.11362 178.6
[M]- 336.11472 178.6
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.