CID 3057328

74037-29-9

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CCCC1=NN(C(=O)C1C=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2/c1-2-6-12-11(9-16)13(17)15(14-12)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3
InChIKey
CCHFYVPQOPJMFC-UHFFFAOYSA-N
Compound name
5-oxo-1-phenyl-3-propyl-4H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 150.8
[M+Na]+ 253.09475 160.0
[M-H]- 229.09825 155.2
[M+NH4]+ 248.13935 168.1
[M+K]+ 269.06869 156.3
[M+H-H2O]+ 213.10279 142.7
[M+HCOO]- 275.10373 173.0
[M+CH3COO]- 289.11938 190.4
[M+Na-2H]- 251.08020 153.6
[M]+ 230.10498 152.5
[M]- 230.10608 152.5
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

No patent data available for this compound.