CID 726387

304896-83-1

Structural Information

Molecular Formula

C₁₆H₁₆O₅

SMILES

CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OCC(=O)O

InChI

InChI=1S/C16H16O5/c1-9-6-12(20-8-14(17)18)15-10-4-2-3-5-11(10)16(19)21-13(15)7-9/h6-7H,2-5,8H2,1H3,(H,17,18)

InChIKey

UOCZEAJIBFMNTF-UHFFFAOYSA-N

Compound name

2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 288.09976 Da
Monoisotopic Mass: 2.8
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]+	289.107036	160.7
[M+Na]+	311.088978	168.8
[M-H]-	287.092484	165.5
[M+NH4]+	306.133583	176.5
[M+K]+	327.062918	166.8
[M+H-H2O]+	271.097020	153.8
[M+HCOO]-	333.097961	177.4
[M+CH3COO]-	347.113611	200.7
[M+Na-2H]-	309.074426	166.2
[M]+	288.09921142	163.2
[M]-	288.10030858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe