CID 2973279

588687-35-8

Structural Information

Molecular Formula
C17H14N2O
SMILES
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CC=C3)C=O
InChI
InChI=1S/C17H14N2O/c20-13-16-12-19(11-14-7-3-1-4-8-14)18-17(16)15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKey
ITSZZWUGWIJEFZ-UHFFFAOYSA-N
Compound name
1-benzyl-3-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.11063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.117906 159.8
[M+Na]+ 285.099848 168.5
[M-H]- 261.103354 167.2
[M+NH4]+ 280.144453 175.1
[M+K]+ 301.073788 162.9
[M+H-H2O]+ 245.107890 150.0
[M+HCOO]- 307.108831 183.1
[M+CH3COO]- 321.124481 172.1
[M+Na-2H]- 283.085296 164.4
[M]+ 262.11008142 160.5
[M]- 262.11117858 160.5
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