CID 2546273

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.12625 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13353 164.5
[M+Na]+ 299.11547 173.7
[M-H]- 275.11897 172.1
[M+NH4]+ 294.16007 179.5
[M+K]+ 315.08941 167.8
[M+H-H2O]+ 259.12351 154.7
[M+HCOO]- 321.12445 187.4
[M+CH3COO]- 335.14010 176.7
[M+Na-2H]- 297.10092 167.8
[M]+ 276.12570 165.9
[M]- 276.12680 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.