CID 3055290

72216-50-3

Structural Information

Molecular Formula

C₁₈H₁₈O₂

SMILES

C1C(C2=CC=CC=C2C1C3=CC=CC=C3)CCC(=O)O

InChI

InChI=1S/C18H18O2/c19-18(20)11-10-14-12-17(13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,14,17H,10-12H2,(H,19,20)

InChIKey

XTLDALXUGWJVGF-UHFFFAOYSA-N

Compound name

3-(3-phenyl-2,3-dihydro-1H-inden-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 266.13068 Da
Monoisotopic Mass: 3.9
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]+	267.137956	162.5
[M+Na]+	289.119898	168.9
[M-H]-	265.123404	168.5
[M+NH4]+	284.164503	180.9
[M+K]+	305.093838	163.8
[M+H-H2O]+	249.127940	155.6
[M+HCOO]-	311.128881	182.8
[M+CH3COO]-	325.144531	195.7
[M+Na-2H]-	287.105346	164.7
[M]+	266.13013142	161.5
[M]-	266.13122858	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe