CID 99522

54778-21-1

Structural Information

Molecular Formula

C₁₀H₈ClNO₂

SMILES

CN1C2=CC=CC=C2C(=C1Cl)C(=O)O

InChI

InChI=1S/C10H8ClNO2/c1-12-7-5-3-2-4-6(7)8(9(12)11)10(13)14/h2-5H,1H3,(H,13,14)

InChIKey

AQPMLAXHNBHLTF-UHFFFAOYSA-N

Compound name

2-chloro-1-methylindole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 209.02435 Da
Monoisotopic Mass: 2.5
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]+	210.03163	139.5
[M+Na]+	232.01357	154.1
[M+NH4]+	227.05817	148.2
[M+K]+	247.98751	149.3
[M-H]-	208.01707	140.7
[M+Na-2H]-	229.99902	145.5
[M]+	209.02380	142.1
[M]-	209.02490	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe