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

3
Patents

262.11063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11791 159.8
[M+Na]+ 285.09985 168.5
[M-H]- 261.10335 167.2
[M+NH4]+ 280.14445 175.1
[M+K]+ 301.07379 162.9
[M+H-H2O]+ 245.10789 150.0
[M+HCOO]- 307.10883 183.1
[M+CH3COO]- 321.12448 172.1
[M+Na-2H]- 283.08530 164.4
[M]+ 262.11008 160.5
[M]- 262.11118 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