CID 165700039

4-{1h-pyrrolo[2,3-b]pyridin-3-yl}butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

C1=CC2=C(NC=C2CCCC(=O)O)N=C1

InChI

InChI=1S/C11H12N2O2/c14-10(15)5-1-3-8-7-13-11-9(8)4-2-6-12-11/h2,4,6-7H,1,3,5H2,(H,12,13)(H,14,15)

InChIKey

SDNKQPDFZPDDLZ-UHFFFAOYSA-N

Compound name

4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.08987 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]+	205.097146	143.6
[M+Na]+	227.079088	152.5
[M-H]-	203.082594	143.2
[M+NH4]+	222.123693	161.5
[M+K]+	243.053028	148.2
[M+H-H2O]+	187.087130	136.7
[M+HCOO]-	249.088071	163.6
[M+CH3COO]-	263.103721	179.9
[M+Na-2H]-	225.064536	149.5
[M]+	204.08932142	144.4
[M]-	204.09041858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.