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]+ 291.149176 169.0
[M+Na]+ 313.131118 178.7
[M-H]- 289.134624 176.9
[M+NH4]+ 308.175723 183.8
[M+K]+ 329.105058 172.6
[M+H-H2O]+ 273.139160 159.4
[M+HCOO]- 335.140101 191.6
[M+CH3COO]- 349.155751 181.2
[M+Na-2H]- 311.116566 171.1
[M]+ 290.14135142 171.3
[M]- 290.14244858 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.