CID 4962243

890626-54-7

Structural Information

Molecular Formula

C₁₂H₁₁FN₂O

SMILES

CC1=C(C(=NN1C2=CC=C(C=C2)F)C)C=O

InChI

InChI=1S/C12H11FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3

InChIKey

AXOXHQSHPSKAID-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 218.08554 Da
Monoisotopic Mass: 2.5
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]+	219.09282	144.8
[M+Na]+	241.07476	156.4
[M-H]-	217.07826	148.8
[M+NH4]+	236.11936	163.2
[M+K]+	257.04870	152.3
[M+H-H2O]+	201.08280	136.4
[M+HCOO]-	263.08374	167.4
[M+CH3COO]-	277.09939	189.7
[M+Na-2H]-	239.06021	148.0
[M]+	218.08499	146.3
[M]-	218.08609	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe