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]+ 295.107706 166.6
[M+Na]+ 317.089648 176.4
[M-H]- 293.093154 171.2
[M+NH4]+ 312.134253 181.4
[M+K]+ 333.063588 171.0
[M+H-H2O]+ 277.097690 158.0
[M+HCOO]- 339.098631 187.7
[M+CH3COO]- 353.114281 200.0
[M+Na-2H]- 315.075096 170.7
[M]+ 294.09988142 170.3
[M]- 294.10097858 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.