CID 3564

Harmaline

Structural Information

Molecular Formula

C₁₃H₁₄N₂O

SMILES

CC1=NCCC2=C1NC3=C2C=CC(=C3)OC

InChI

InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3

InChIKey

RERZNCLIYCABFS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 765
References: 4362
Patents: 214.11061 Da
Monoisotopic Mass: 2.1
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]+	215.117886	146.6
[M+Na]+	237.099828	157.5
[M-H]-	213.103334	148.8
[M+NH4]+	232.144433	166.5
[M+K]+	253.073768	152.4
[M+H-H2O]+	197.107870	139.5
[M+HCOO]-	259.108811	166.4
[M+CH3COO]-	273.124461	159.6
[M+Na-2H]-	235.085276	153.4
[M]+	214.11006142	148.0
[M]-	214.11115858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe