CID 5483578

Propyl harmol

Structural Information

Molecular Formula

C₁₅H₁₆N₂O

SMILES

CCCOC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C

InChI

InChI=1S/C15H16N2O/c1-3-8-18-11-4-5-12-13-6-7-16-10(2)15(13)17-14(12)9-11/h4-7,9,17H,3,8H2,1-2H3

InChIKey

ROPQRKIYWVDATM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.12627 Da
Monoisotopic Mass: 4.5
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]+	241.133546	154.7
[M+Na]+	263.115488	165.7
[M-H]-	239.118994	156.9
[M+NH4]+	258.160093	173.5
[M+K]+	279.089428	160.0
[M+H-H2O]+	223.123530	147.2
[M+HCOO]-	285.124471	175.2
[M+CH3COO]-	299.140121	167.3
[M+Na-2H]-	261.100936	161.4
[M]+	240.12572142	158.2
[M]-	240.12681858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe