CID 71742614

3-cyano-1h-indole-6-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₆N₂O₂

SMILES

C1=CC2=C(C=C1C(=O)O)NC=C2C#N

InChI

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

InChIKey

RBPLZJUCUDLJMX-UHFFFAOYSA-N

Compound name

3-cyano-1H-indole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 186.04292 Da
Monoisotopic Mass: 1.8
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

No literature data available for this compound.

Patent stripe

patents stripe