CID 213013

Boscalid

Structural Information

Molecular Formula

C₁₈H₁₂Cl₂N₂O

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl

InChI

InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

InChIKey

WYEMLYFITZORAB-UHFFFAOYSA-N

Compound name

2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 216
References: 44505
Patents: 342.03265 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.039926	175.9
[M+Na]+	365.021868	185.1
[M-H]-	341.025374	183.5
[M+NH4]+	360.066473	188.6
[M+K]+	380.995808	177.1
[M+H-H2O]+	325.029910	167.1
[M+HCOO]-	387.030851	189.5
[M+CH3COO]-	401.046501	186.6
[M+Na-2H]-	363.007316	180.0
[M]+	342.03210142	178.5
[M]-	342.03319858	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe