CID 139597582

Boscalid metabolite 1

Structural Information

Molecular Formula
C18H12Cl2N2O3
SMILES
C1=CC(=C(C(=C1)O)C2=CC(=C(C=C2)Cl)O)NC(=O)C3=C(N=CC=C3)Cl
InChI
InChI=1S/C18H12Cl2N2O3/c19-12-7-6-10(9-15(12)24)16-13(4-1-5-14(16)23)22-18(25)11-3-2-8-21-17(11)20/h1-9,23-24H,(H,22,25)
InChIKey
WBWYADBAGQIZIA-UHFFFAOYSA-N
Compound name
2-chloro-N-[2-(4-chloro-3-hydroxyphenyl)-3-hydroxyphenyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

374.0225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02978 180.8
[M+Na]+ 397.01172 190.6
[M-H]- 373.01522 186.8
[M+NH4]+ 392.05632 191.4
[M+K]+ 412.98566 182.9
[M+H-H2O]+ 357.01976 173.1
[M+HCOO]- 419.02070 192.0
[M+CH3COO]- 433.03635 190.7
[M+Na-2H]- 394.99717 183.0
[M]+ 374.02195 183.6
[M]- 374.02305 183.6
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

No patent data available for this compound.