CID 53394099

Rcs-8

Structural Information

Molecular Formula

C₂₅H₂₉NO₂

SMILES

COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCC4CCCCC4

InChI

InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3

InChIKey

BSQFBMXCQIKYNI-UHFFFAOYSA-N

Compound name

1-[1-(2-cyclohexylethyl)indol-3-yl]-2-(2-methoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 49
Patents: 375.21982 Da
Monoisotopic Mass: 6.3
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]+	376.227096	194.1
[M+Na]+	398.209038	198.7
[M-H]-	374.212544	202.2
[M+NH4]+	393.253643	206.7
[M+K]+	414.182978	192.4
[M+H-H2O]+	358.217080	183.6
[M+HCOO]-	420.218021	211.7
[M+CH3COO]-	434.233671	202.9
[M+Na-2H]-	396.194486	193.1
[M]+	375.21927142	193.8
[M]-	375.22036858	193.8

Literature stripe

literature stripe

Patent stripe

patents stripe