CID 5344074

(e)-3-(4-chlorophenyl)-1-phenyl-1h-pyrazole-4-carbaldehyde oxime

Structural Information

Molecular Formula

C₁₆H₁₂ClN₃O

SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)/C=N/O

InChI

InChI=1S/C16H12ClN3O/c17-14-8-6-12(7-9-14)16-13(10-18-21)11-20(19-16)15-4-2-1-3-5-15/h1-11,21H/b18-10+

InChIKey

OIAXIGUMTSUKII-VCHYOVAHSA-N

Compound name

(NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.0669 Da
Monoisotopic Mass: 3.9
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]+	298.074176	167.1
[M+Na]+	320.056118	177.0
[M-H]-	296.059624	174.7
[M+NH4]+	315.100723	181.8
[M+K]+	336.030058	170.0
[M+H-H2O]+	280.064160	157.5
[M+HCOO]-	342.065101	186.9
[M+CH3COO]-	356.080751	179.1
[M+Na-2H]-	318.041566	171.4
[M]+	297.06635142	169.3
[M]-	297.06744858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.