CID 116986068

1892461-96-9

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

C1=CC2=C(C=C1CCC(=O)O)NC3=C2C=NC=C3

InChI

InChI=1S/C14H12N2O2/c17-14(18)4-2-9-1-3-10-11-8-15-6-5-12(11)16-13(10)7-9/h1,3,5-8,16H,2,4H2,(H,17,18)

InChIKey

FFZYKDATHLINEZ-UHFFFAOYSA-N

Compound name

3-(5H-pyrido[4,3-b]indol-7-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 240.08987 Da
Monoisotopic Mass: 2.1
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]+	241.097146	152.2
[M+Na]+	263.079088	162.1
[M-H]-	239.082594	153.1
[M+NH4]+	258.123693	169.8
[M+K]+	279.053028	156.3
[M+H-H2O]+	223.087130	145.1
[M+HCOO]-	285.088071	171.0
[M+CH3COO]-	299.103721	164.1
[M+Na-2H]-	261.064536	158.8
[M]+	240.08932142	153.4
[M]-	240.09041858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe