CID 1087048

3-[4-formyl-3-(naphthalen-1-yl)-1h-pyrazol-1-yl]propanoic acid

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=NN(C=C3C=O)CCC(=O)O
InChI
InChI=1S/C17H14N2O3/c20-11-13-10-19(9-8-16(21)22)18-17(13)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,10-11H,8-9H2,(H,21,22)
InChIKey
SFJLZLNZKSRTEH-UHFFFAOYSA-N
Compound name
3-(4-formyl-3-naphthalen-1-ylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

294.10043 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 166.6
[M+Na]+ 317.08965 176.4
[M-H]- 293.09315 171.2
[M+NH4]+ 312.13425 181.4
[M+K]+ 333.06359 171.0
[M+H-H2O]+ 277.09769 158.0
[M+HCOO]- 339.09863 187.7
[M+CH3COO]- 353.11428 200.0
[M+Na-2H]- 315.07510 170.7
[M]+ 294.09988 170.3
[M]- 294.10098 170.3
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

No patent data available for this compound.