CID 19149

1-naphthaleneacetic acid, alpha-(2'-furyl)methyl-, sodium salt

Structural Information

Molecular Formula

C₁₇H₁₄O₃

SMILES

C1=CC=C2C(=C1)C=CC=C2C(CC3=CC=CO3)C(=O)O

InChI

InChI=1S/C17H14O3/c18-17(19)16(11-13-7-4-10-20-13)15-9-3-6-12-5-1-2-8-14(12)15/h1-10,16H,11H2,(H,18,19)

InChIKey

ZTWZOZJHMMPQOI-UHFFFAOYSA-N

Compound name

3-(furan-2-yl)-2-naphthalen-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.0943 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.101576	159.6
[M+Na]+	289.083518	167.3
[M-H]-	265.087024	166.9
[M+NH4]+	284.128123	176.4
[M+K]+	305.057458	164.3
[M+H-H2O]+	249.091560	152.8
[M+HCOO]-	311.092501	181.3
[M+CH3COO]-	325.108151	172.1
[M+Na-2H]-	287.068966	164.5
[M]+	266.09375142	162.1
[M]-	266.09484858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe