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

35170
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

literature stripe

Patent stripe

patents stripe