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]+ 281.11723 163.8
[M+Na]+ 303.09917 169.1
[M-H]- 279.10267 170.0
[M+NH4]+ 298.14377 177.8
[M+K]+ 319.07311 166.1
[M+H-H2O]+ 263.10721 155.8
[M+HCOO]- 325.10815 181.4
[M+CH3COO]- 339.12380 174.5
[M+Na-2H]- 301.08462 169.0
[M]+ 280.10940 162.9
[M]- 280.11050 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.