CID 10535533

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

Structural Information

Molecular Formula

C₁₀H₆N₂O₂

SMILES

C1=CC2=C(C=C1C#N)C(=CN2)C(=O)O

InChI

InChI=1S/C10H6N2O2/c11-4-6-1-2-9-7(3-6)8(5-12-9)10(13)14/h1-3,5,12H,(H,13,14)

InChIKey

PQKDHLJDXYCJRJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 186.04292 Da
Monoisotopic Mass: 1.7
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]+	187.05020	140.0
[M+Na]+	209.03214	151.9
[M+NH4]+	204.07674	144.1
[M+K]+	225.00608	145.0
[M-H]-	185.03564	133.0
[M+Na-2H]-	207.01759	142.6
[M]+	186.04237	138.7
[M]-	186.04347	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe