CID 2535163

1-benzyl-3-(3,4-dimethylphenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C19H18N2O
SMILES
CC1=C(C=C(C=C1)C2=NN(C=C2C=O)CC3=CC=CC=C3)C
InChI
InChI=1S/C19H18N2O/c1-14-8-9-17(10-15(14)2)19-18(13-22)12-21(20-19)11-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3
InChIKey
AJCJKOJVNWOCFK-UHFFFAOYSA-N
Compound name
1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

290.1419 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14918 169.0
[M+Na]+ 313.13112 178.7
[M-H]- 289.13462 176.9
[M+NH4]+ 308.17572 183.8
[M+K]+ 329.10506 172.6
[M+H-H2O]+ 273.13916 159.4
[M+HCOO]- 335.14010 191.6
[M+CH3COO]- 349.15575 181.2
[M+Na-2H]- 311.11657 171.1
[M]+ 290.14135 171.3
[M]- 290.14245 171.3
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

No patent data available for this compound.