CID 11310252

O-desmethyl-n-deschlorobenzoyl indomethacin

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CC1=C(C2=C(N1)C=CC(=C2)O)CC(=O)O

InChI

InChI=1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)

InChIKey

FDADMESSMPJUJC-UHFFFAOYSA-N

Compound name

2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 205.0739 Da
Monoisotopic Mass: 1.6
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]+	206.08118	142.9
[M+Na]+	228.06312	154.9
[M+NH4]+	223.10772	149.9
[M+K]+	244.03706	152.0
[M-H]-	204.06662	142.5
[M+Na-2H]-	226.04857	146.8
[M]+	205.07335	144.2
[M]-	205.07445	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe