CID 160853

2-methylharmine

Structural Information

Molecular Formula

C₁₄H₁₄N₂O

SMILES

CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1C

InChI

InChI=1S/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3

InChIKey

SNPOLGTUMADPOR-UHFFFAOYSA-N

Compound name

7-methoxy-1,2-dimethylpyrido[3,4-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 32
Patents: 226.11061 Da
Monoisotopic Mass: 2.3
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]+	227.117886	150.0
[M+Na]+	249.099828	162.7
[M-H]-	225.103334	154.1
[M+NH4]+	244.144433	170.4
[M+K]+	265.073768	158.2
[M+H-H2O]+	209.107870	142.7
[M+HCOO]-	271.108811	172.3
[M+CH3COO]-	285.124461	164.1
[M+Na-2H]-	247.085276	156.9
[M]+	226.11006142	155.4
[M]-	226.11115858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe