CID 43328180

5-chloro-3-(propan-2-yl)-1-[3-(trifluoromethyl)phenyl]-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₄H₁₂ClF₃N₂O

SMILES

CC(C)C1=NN(C(=C1C=O)Cl)C2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C14H12ClF3N2O/c1-8(2)12-11(7-21)13(15)20(19-12)10-5-3-4-9(6-10)14(16,17)18/h3-8H,1-2H3

InChIKey

BWDMGOCEMILONJ-UHFFFAOYSA-N

Compound name

5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.05902 Da
Monoisotopic Mass: 4.4
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]+	317.066296	165.9
[M+Na]+	339.048238	177.4
[M-H]-	315.051744	167.0
[M+NH4]+	334.092843	181.0
[M+K]+	355.022178	171.2
[M+H-H2O]+	299.056280	156.1
[M+HCOO]-	361.057221	178.3
[M+CH3COO]-	375.072871	205.4
[M+Na-2H]-	337.033686	166.0
[M]+	316.05847142	166.6
[M]-	316.05956858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.