CID 28806338

1018612-14-0

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₂

SMILES

C1=CC2=C(C=C1Cl)NC=C2CCC(=O)O

InChI

InChI=1S/C11H10ClNO2/c12-8-2-3-9-7(1-4-11(14)15)6-13-10(9)5-8/h2-3,5-6,13H,1,4H2,(H,14,15)

InChIKey

VFRNTOBLPJQBET-UHFFFAOYSA-N

Compound name

3-(6-chloro-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 223.04001 Da
Monoisotopic Mass: 2.4
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]+	224.04729	145.3
[M+Na]+	246.02923	155.9
[M-H]-	222.03273	146.5
[M+NH4]+	241.07383	165.0
[M+K]+	262.00317	149.9
[M+H-H2O]+	206.03727	140.3
[M+HCOO]-	268.03821	162.0
[M+CH3COO]-	282.05386	182.1
[M+Na-2H]-	244.01468	150.0
[M]+	223.03946	148.0
[M]-	223.04056	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe