CID 18961

3459-58-3

Structural Information

Molecular Formula
C18H16O3
SMILES
CC1=C(C2=CC=CC=C2C=C1)C(CC3=CC=CO3)C(=O)O
InChI
InChI=1S/C18H16O3/c1-12-8-9-13-5-2-3-7-15(13)17(12)16(18(19)20)11-14-6-4-10-21-14/h2-10,16H,11H2,1H3,(H,19,20)
InChIKey
GEOODLRPOTYCMR-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-2-(2-methylnaphthalen-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10995 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.117226 164.2
[M+Na]+ 303.099168 172.4
[M-H]- 279.102674 171.8
[M+NH4]+ 298.143773 180.8
[M+K]+ 319.073108 169.2
[M+H-H2O]+ 263.107210 157.5
[M+HCOO]- 325.108151 185.6
[M+CH3COO]- 339.123801 198.2
[M+Na-2H]- 301.084616 167.9
[M]+ 280.10940142 167.5
[M]- 280.11049858 167.5
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.