CID 151564

59132-30-8

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄

SMILES

C1C(NC(C2=C1C3=CC=CC=C3N2)C(=O)O)C(=O)O

InChI

InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)

InChIKey

ZWMZDKZTZLGVRQ-UHFFFAOYSA-N

Compound name

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 260.0797 Da
Monoisotopic Mass: -1.4
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]+	261.08698	155.4
[M+Na]+	283.06892	163.2
[M-H]-	259.07242	153.4
[M+NH4]+	278.11352	170.5
[M+K]+	299.04286	157.9
[M+H-H2O]+	243.07696	149.4
[M+HCOO]-	305.07790	168.0
[M+CH3COO]-	319.09355	165.2
[M+Na-2H]-	281.05437	158.1
[M]+	260.07915	151.8
[M]-	260.08025	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe