CID 5386115

6-nitroharman

Structural Information

Molecular Formula

C₁₂H₉N₃O₂

SMILES

CC1=NC=CC2=C1NC3=C2C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C12H9N3O2/c1-7-12-9(4-5-13-7)10-6-8(15(16)17)2-3-11(10)14-12/h2-6,14H,1H3

InChIKey

KHTDXKAUSUJSQZ-UHFFFAOYSA-N

Compound name

1-methyl-6-nitro-9H-pyrido[3,4-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 227.06947 Da
Monoisotopic Mass: 3.4
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]+	228.07675	144.8
[M+Na]+	250.05869	160.5
[M+NH4]+	245.10329	153.6
[M+K]+	266.03263	157.7
[M-H]-	226.06219	148.1
[M+Na-2H]-	248.04414	151.3
[M]+	227.06892	147.9
[M]-	227.07002	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe