CID 3444

Bromuconazole

Structural Information

Molecular Formula
C13H12BrCl2N3O
SMILES
C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
InChI
InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2
InChIKey
HJJVPARKXDDIQD-UHFFFAOYSA-N
Compound name
1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

20
References

38491
Patents

374.95407 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.96135 170.9
[M+Na]+ 397.94329 184.9
[M-H]- 373.94679 179.6
[M+NH4]+ 392.98789 188.4
[M+K]+ 413.91723 172.7
[M+H-H2O]+ 357.95133 169.5
[M+HCOO]- 419.95227 179.6
[M+CH3COO]- 433.96792 184.2
[M+Na-2H]- 395.92874 173.6
[M]+ 374.95352 192.0
[M]- 374.95462 192.0
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