CID 976916

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

Structural Information

Molecular Formula
C18H16N2O
SMILES
CC1=C(C=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3)C
InChI
InChI=1S/C18H16N2O/c1-13-8-9-15(10-14(13)2)18-16(12-21)11-20(19-18)17-6-4-3-5-7-17/h3-12H,1-2H3
InChIKey
HYMDDEKDKOPGOH-UHFFFAOYSA-N
Compound name
3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

276.12625 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13353 164.4
[M+Na]+ 299.11547 174.6
[M-H]- 275.11897 172.5
[M+NH4]+ 294.16007 179.8
[M+K]+ 315.08941 168.8
[M+H-H2O]+ 259.12351 155.0
[M+HCOO]- 321.12445 187.3
[M+CH3COO]- 335.14010 177.0
[M+Na-2H]- 297.10092 167.1
[M]+ 276.12570 166.4
[M]- 276.12680 166.4
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

patents stripe