CID 68094

Harmol

Structural Information

Molecular Formula

C₁₂H₁₀N₂O

SMILES

CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1

InChI

InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3

InChIKey

LBBJNGFCXDOYMQ-UHFFFAOYSA-N

Compound name

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 141
References: 850
Patents: 198.07932 Da
Monoisotopic Mass: 0.7
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]+	199.08660	140.3
[M+Na]+	221.06854	152.6
[M-H]-	197.07204	141.8
[M+NH4]+	216.11314	160.2
[M+K]+	237.04248	146.1
[M+H-H2O]+	181.07658	133.9
[M+HCOO]-	243.07752	160.6
[M+CH3COO]-	257.09317	153.7
[M+Na-2H]-	219.05399	148.3
[M]+	198.07877	140.4
[M]-	198.07987	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe