CID 976021

3-(3-chloro-4-ethoxyphenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂

SMILES

CCOC1=C(C=C(C=C1)C2=C(C=NN2)C=O)Cl

InChI

InChI=1S/C12H11ClN2O2/c1-2-17-11-4-3-8(5-10(11)13)12-9(7-16)6-14-15-12/h3-7H,2H2,1H3,(H,14,15)

InChIKey

RLCRFZUDXDARPS-UHFFFAOYSA-N

Compound name

5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.0509 Da
Monoisotopic Mass: 2.3
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]+	251.058176	153.0
[M+Na]+	273.040118	163.6
[M-H]-	249.043624	156.2
[M+NH4]+	268.084723	169.7
[M+K]+	289.014058	157.9
[M+H-H2O]+	233.048160	145.5
[M+HCOO]-	295.049101	170.5
[M+CH3COO]-	309.064751	189.1
[M+Na-2H]-	271.025566	156.3
[M]+	250.05035142	156.5
[M]-	250.05144858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.