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]+ 281.11723 164.2
[M+Na]+ 303.09917 172.4
[M-H]- 279.10267 171.8
[M+NH4]+ 298.14377 180.8
[M+K]+ 319.07311 169.2
[M+H-H2O]+ 263.10721 157.5
[M+HCOO]- 325.10815 185.6
[M+CH3COO]- 339.12380 198.2
[M+Na-2H]- 301.08462 167.9
[M]+ 280.10940 167.5
[M]- 280.11050 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.