CID 189885

Bauerine a

Structural Information

Molecular Formula

C₁₂H₉ClN₂

SMILES

CN1C2=C(C=CC(=C2)Cl)C3=C1C=NC=C3

InChI

InChI=1S/C12H9ClN2/c1-15-11-6-8(13)2-3-9(11)10-4-5-14-7-12(10)15/h2-7H,1H3

InChIKey

CRAMILMCKLDURA-UHFFFAOYSA-N

Compound name

7-chloro-9-methylpyrido[3,4-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 216.04543 Da
Monoisotopic Mass: 2.9
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]+	217.05271	144.0
[M+Na]+	239.03465	157.7
[M-H]-	215.03815	147.7
[M+NH4]+	234.07925	165.4
[M+K]+	255.00859	151.3
[M+H-H2O]+	199.04269	137.2
[M+HCOO]-	261.04363	162.2
[M+CH3COO]-	275.05928	158.4
[M+Na-2H]-	237.02010	152.2
[M]+	216.04488	148.9
[M]-	216.04598	148.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.