CID 2063316

1-benzyl-3-(4-methylphenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C18H16N2O
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2C=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)18-17(13-21)12-20(19-18)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3
InChIKey
DXDSVGUXUANIKU-UHFFFAOYSA-N
Compound name
1-benzyl-3-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

276.12625 Da
Monoisotopic Mass

3.3
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

literature stripe

Patent stripe

patents stripe