CID 5745838

N-butylharmol hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₈N₂O

SMILES

CCCCOC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C

InChI

InChI=1S/C16H18N2O/c1-3-4-9-19-12-5-6-13-14-7-8-17-11(2)16(14)18-15(13)10-12/h5-8,10,18H,3-4,9H2,1-2H3

InChIKey

IRRRURIKTAZBHH-UHFFFAOYSA-N

Compound name

7-butoxy-1-methyl-9H-pyrido[3,4-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 254.1419 Da
Monoisotopic Mass: 4.8
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]+	255.149176	159.4
[M+Na]+	277.131118	169.9
[M-H]-	253.134624	161.4
[M+NH4]+	272.175723	177.6
[M+K]+	293.105058	164.0
[M+H-H2O]+	237.139160	151.7
[M+HCOO]-	299.140101	179.6
[M+CH3COO]-	313.155751	171.6
[M+Na-2H]-	275.116566	165.6
[M]+	254.14135142	163.2
[M]-	254.14244858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe