CID 21998723

3-chloro-1h-indole-5-carboxylic acid

Structural Information

Molecular Formula

C₉H₆ClNO₂

SMILES

C1=CC2=C(C=C1C(=O)O)C(=CN2)Cl

InChI

InChI=1S/C9H6ClNO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13)

InChIKey

MZUYNTLMQOTJOQ-UHFFFAOYSA-N

Compound name

3-chloro-1H-indole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 195.00871 Da
Monoisotopic Mass: 2.2
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]+	196.01599	135.6
[M+Na]+	217.99793	149.4
[M+NH4]+	213.04253	144.1
[M+K]+	233.97187	145.0
[M-H]-	194.00143	136.2
[M+Na-2H]-	215.98338	141.5
[M]+	195.00816	137.9
[M]-	195.00926	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe