CID 46543

64038-74-0

Structural Information

Molecular Formula
C18H16O3
SMILES
C1=CC=C2C(=C1)C=CC=C2C(CC3C=CC=CO3)C(=O)O
InChI
InChI=1S/C18H16O3/c19-18(20)17(12-14-8-3-4-11-21-14)16-10-5-7-13-6-1-2-9-15(13)16/h1-11,14,17H,12H2,(H,19,20)
InChIKey
ASYDHMKCYQOUSZ-UHFFFAOYSA-N
Compound name
2-naphthalen-1-yl-3-(2H-pyran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.117226 163.8
[M+Na]+ 303.099168 169.1
[M-H]- 279.102674 170.0
[M+NH4]+ 298.143773 177.8
[M+K]+ 319.073108 166.1
[M+H-H2O]+ 263.107210 155.8
[M+HCOO]- 325.108151 181.4
[M+CH3COO]- 339.123801 174.5
[M+Na-2H]- 301.084616 169.0
[M]+ 280.10940142 162.9
[M]- 280.11049858 162.9
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.