CID 39614

Brn 1039630

Structural Information

Molecular Formula

C₁₉H₁₅NO₅

SMILES

CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=CC=C4)OCO3)CC(=O)O

InChI

InChI=1S/C19H15NO5/c1-11-13(8-18(21)22)14-7-16-17(25-10-24-16)9-15(14)20(11)19(23)12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,21,22)

InChIKey

WZLOLPPYPXEDFU-UHFFFAOYSA-N

Compound name

2-(5-benzoyl-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.09503 Da
Monoisotopic Mass: 3.5
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]+	338.102306	176.1
[M+Na]+	360.084248	185.7
[M-H]-	336.087754	184.8
[M+NH4]+	355.128853	190.7
[M+K]+	376.058188	183.9
[M+H-H2O]+	320.092290	170.2
[M+HCOO]-	382.093231	194.4
[M+CH3COO]-	396.108881	188.2
[M+Na-2H]-	358.069696	177.6
[M]+	337.09448142	182.1
[M]-	337.09557858	182.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.