CID 1479052

318288-78-7

Structural Information

Molecular Formula

C₁₁H₆ClF₃N₂O

SMILES

C1=CC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C=O)Cl

InChI

InChI=1S/C11H6ClF3N2O/c12-10-8(6-18)9(11(13,14)15)16-17(10)7-4-2-1-3-5-7/h1-6H

InChIKey

OPWVMJDFQNRXIG-UHFFFAOYSA-N

Compound name

5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 274.0121 Da
Monoisotopic Mass: 3.2
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]+	275.019376	152.8
[M+Na]+	297.001318	165.0
[M-H]-	273.004824	153.8
[M+NH4]+	292.045923	169.3
[M+K]+	312.975258	158.9
[M+H-H2O]+	257.009360	143.0
[M+HCOO]-	319.010301	167.2
[M+CH3COO]-	333.025951	194.5
[M+Na-2H]-	294.986766	156.2
[M]+	274.01155142	152.6
[M]-	274.01264858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe