CID 3326638

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

Structural Information

Molecular Formula
C16H11ClN2O
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H11ClN2O/c17-14-7-4-8-15(9-14)19-10-13(11-20)16(18-19)12-5-2-1-3-6-12/h1-11H
InChIKey
QLPAGHCOHRHMEF-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.056 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.06328 162.9
[M+Na]+ 305.04522 173.7
[M-H]- 281.04872 170.4
[M+NH4]+ 300.08982 178.5
[M+K]+ 321.01916 166.7
[M+H-H2O]+ 265.05326 153.6
[M+HCOO]- 327.05420 181.6
[M+CH3COO]- 341.06985 175.4
[M+Na-2H]- 303.03067 166.6
[M]+ 282.05545 165.8
[M]- 282.05655 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.