CID 9819350

Dtxsid7047306

Structural Information

Molecular Formula

C₁₉H₁₉NO₅

SMILES

CC1=CC(=CC(=C1OC2=C3CCCC3=C(C=C2)O)C)NC(=O)C(=O)O

InChI

InChI=1S/C19H19NO5/c1-10-8-12(20-18(22)19(23)24)9-11(2)17(10)25-16-7-6-15(21)13-4-3-5-14(13)16/h6-9,21H,3-5H2,1-2H3,(H,20,22)(H,23,24)

InChIKey

CEYPDXWCYTVSDN-UHFFFAOYSA-N

Compound name

2-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylanilino]-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 341.1263 Da
Monoisotopic Mass: 3.8
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]+	342.133576	177.9
[M+Na]+	364.115518	184.6
[M-H]-	340.119024	183.5
[M+NH4]+	359.160123	192.6
[M+K]+	380.089458	181.0
[M+H-H2O]+	324.123560	171.3
[M+HCOO]-	386.124501	196.9
[M+CH3COO]-	400.140151	210.8
[M+Na-2H]-	362.100966	177.1
[M]+	341.12575142	178.9
[M]-	341.12684858	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe