CID 3051994

Vufb-10708

Structural Information

Molecular Formula

C₁₄H₁₆O₂

SMILES

C1CC2=CC3=C(CCC3)C(=C2C1)CC(=O)O

InChI

InChI=1S/C14H16O2/c15-14(16)8-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13/h7H,1-6,8H2,(H,15,16)

InChIKey

YMSAKLKEEFHGIJ-UHFFFAOYSA-N

Compound name

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 216.11504 Da
Monoisotopic Mass: 3.1
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]+	217.12232	148.7
[M+Na]+	239.10426	158.6
[M+NH4]+	234.14886	158.1
[M+K]+	255.07820	155.9
[M-H]-	215.10776	150.2
[M+Na-2H]-	237.08971	151.1
[M]+	216.11449	150.3
[M]-	216.11559	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe