CID 2394017

730951-34-5

Structural Information

Molecular Formula

C₁₃H₁₂O₃

SMILES

C1CC2=CC3=C(C=C2C1)OC=C3CC(=O)O

InChI

InChI=1S/C13H12O3/c14-13(15)6-10-7-16-12-5-9-3-1-2-8(9)4-11(10)12/h4-5,7H,1-3,6H2,(H,14,15)

InChIKey

FFQRKQKXMFFTME-UHFFFAOYSA-N

Compound name

2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 6
Patents: 216.07864 Da
Monoisotopic Mass: 2.6
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]+	217.08592	145.1
[M+Na]+	239.06786	154.7
[M-H]-	215.07136	150.7
[M+NH4]+	234.11246	167.6
[M+K]+	255.04180	152.3
[M+H-H2O]+	199.07590	141.0
[M+HCOO]-	261.07684	166.9
[M+CH3COO]-	275.09249	159.2
[M+Na-2H]-	237.05331	149.9
[M]+	216.07809	148.1
[M]-	216.07919	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe