CID 555820

1,3-diphenyl-1h-pyrazole-4-carboxaldehyde

Structural Information

Molecular Formula
C16H12N2O
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3
InChI
InChI=1S/C16H12N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-12H
InChIKey
LZGBMIZREYTWRI-UHFFFAOYSA-N
Compound name
1,3-diphenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

32
Patents

248.09496 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10224 155.3
[M+Na]+ 271.08418 164.4
[M-H]- 247.08768 162.8
[M+NH4]+ 266.12878 171.2
[M+K]+ 287.05812 159.1
[M+H-H2O]+ 231.09222 145.7
[M+HCOO]- 293.09316 178.9
[M+CH3COO]- 307.10881 168.0
[M+Na-2H]- 269.06963 160.4
[M]+ 248.09441 155.6
[M]- 248.09551 155.6
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