CID 1087048

Mls000715741

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 167.3
[M+Na]+ 317.08965 181.8
[M+NH4]+ 312.13425 174.0
[M+K]+ 333.06359 176.6
[M-H]- 293.09315 169.5
[M+Na-2H]- 315.07510 174.4
[M]+ 294.09988 169.9
[M]- 294.10098 169.9
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.