CID 3052967

6-acetyl-1-methoxybenzyl-1,2,3,4-tetrahydro-beta-carboline hydrochloride

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₂

SMILES

CC(=O)C1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC=C(C=C4)OC

InChI

InChI=1S/C21H22N2O2/c1-13(24)15-5-8-19-18(12-15)17-9-10-22-20(21(17)23-19)11-14-3-6-16(25-2)7-4-14/h3-8,12,20,22-23H,9-11H2,1-2H3

InChIKey

CMQVUMLENPJCIZ-UHFFFAOYSA-N

Compound name

1-[1-[(4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 334.16812 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]+	335.175396	180.9
[M+Na]+	357.157338	188.4
[M-H]-	333.160844	184.1
[M+NH4]+	352.201943	194.3
[M+K]+	373.131278	181.0
[M+H-H2O]+	317.165380	172.0
[M+HCOO]-	379.166321	195.4
[M+CH3COO]-	393.181971	190.0
[M+Na-2H]-	355.142786	182.4
[M]+	334.16757142	179.6
[M]-	334.16866858	179.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.