CID 9949093

Ps-1145

Structural Information

Molecular Formula

C₁₇H₁₁ClN₄O

SMILES

C1=CC(=CN=C1)C(=O)NC2=CC(=CC3=C2NC4=C3C=CN=C4)Cl

InChI

InChI=1S/C17H11ClN4O/c18-11-6-13-12-3-5-20-9-15(12)21-16(13)14(7-11)22-17(23)10-2-1-4-19-8-10/h1-9,21H,(H,22,23)

InChIKey

JZRMBDHPALEPDM-UHFFFAOYSA-N

Compound name

N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 62
References: 236
Patents: 322.06213 Da
Monoisotopic Mass: 2.7
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]+	323.06941	170.8
[M+Na]+	345.05135	181.9
[M-H]-	321.05485	174.8
[M+NH4]+	340.09595	184.6
[M+K]+	361.02529	173.5
[M+H-H2O]+	305.05939	161.5
[M+HCOO]-	367.06033	186.1
[M+CH3COO]-	381.07598	181.6
[M+Na-2H]-	343.03680	177.9
[M]+	322.06158	173.2
[M]-	322.06268	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe