CID 3057194

73973-00-9

Structural Information

Molecular Formula

C₁₈H₁₅NO₂

SMILES

CC1=C(C2=CC=CC=C2N1C)C3C4=CC=CC=C4C(=O)O3

InChI

InChI=1S/C18H15NO2/c1-11-16(14-9-5-6-10-15(14)19(11)2)17-12-7-3-4-8-13(12)18(20)21-17/h3-10,17H,1-2H3

InChIKey

WGKBOZPFMZYQRK-UHFFFAOYSA-N

Compound name

3-(1,2-dimethylindol-3-yl)-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 277.1103 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]+	278.117576	162.7
[M+Na]+	300.099518	175.1
[M-H]-	276.103024	172.3
[M+NH4]+	295.144123	182.6
[M+K]+	316.073458	170.7
[M+H-H2O]+	260.107560	156.4
[M+HCOO]-	322.108501	185.2
[M+CH3COO]-	336.124151	176.8
[M+Na-2H]-	298.084966	165.7
[M]+	277.10975142	167.6
[M]-	277.11084858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe