CID 876863

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

Structural Information

Molecular Formula
C18H16N2O
SMILES
CCC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16N2O/c1-2-14-8-10-15(11-9-14)18-16(13-21)12-20(19-18)17-6-4-3-5-7-17/h3-13H,2H2,1H3
InChIKey
WABADUUMYKALPQ-UHFFFAOYSA-N
Compound name
3-(4-ethylphenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.12625 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.133526 164.5
[M+Na]+ 299.115468 173.7
[M-H]- 275.118974 172.1
[M+NH4]+ 294.160073 179.5
[M+K]+ 315.089408 167.8
[M+H-H2O]+ 259.123510 154.7
[M+HCOO]- 321.124451 187.4
[M+CH3COO]- 335.140101 176.7
[M+Na-2H]- 297.100916 167.8
[M]+ 276.12570142 165.9
[M]- 276.12679858 165.9
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.