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

7
Annotation Hits: 762
References: 4563
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]+	215.11789	146.5
[M+Na]+	237.09983	161.4
[M+NH4]+	232.14443	155.9
[M+K]+	253.07377	155.4
[M-H]-	213.10333	148.7
[M+Na-2H]-	235.08528	152.6
[M]+	214.11006	149.3
[M]-	214.11116	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe