CID 107641

Indobufen

Structural Information

Molecular Formula

C₁₈H₁₇NO₃

SMILES

CCC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O

InChI

InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)

InChIKey

AYDXAULLCROVIT-UHFFFAOYSA-N

Compound name

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 178
References: 3284
Patents: 295.12085 Da
Monoisotopic Mass: 3.1
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]+	296.128126	168.5
[M+Na]+	318.110068	175.6
[M-H]-	294.113574	173.6
[M+NH4]+	313.154673	184.4
[M+K]+	334.084008	171.1
[M+H-H2O]+	278.118110	161.0
[M+HCOO]-	340.119051	186.8
[M+CH3COO]-	354.134701	201.8
[M+Na-2H]-	316.095516	169.0
[M]+	295.12030142	168.6
[M]-	295.12139858	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe