CID 385701

Nsc677047

Structural Information

Molecular Formula

C₂₀H₁₈O₃

SMILES

C1CC2=C(C1)C3=C(CC(C3=O)CC4=CC=CC=C4C(=O)O)C=C2

InChI

InChI=1S/C20H18O3/c21-19-15(10-13-4-1-2-6-17(13)20(22)23)11-14-9-8-12-5-3-7-16(12)18(14)19/h1-2,4,6,8-9,15H,3,5,7,10-11H2,(H,22,23)

InChIKey

QBXYCZCTPXCZBV-UHFFFAOYSA-N

Compound name

2-[(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-2-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.12558 Da
Monoisotopic Mass: 4.0
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]+	307.132856	172.3
[M+Na]+	329.114798	179.8
[M-H]-	305.118304	179.8
[M+NH4]+	324.159403	192.0
[M+K]+	345.088738	174.2
[M+H-H2O]+	289.122840	166.5
[M+HCOO]-	351.123781	191.2
[M+CH3COO]-	365.139431	183.7
[M+Na-2H]-	327.100246	171.3
[M]+	306.12503142	171.7
[M]-	306.12612858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.