CID 652683

626218-03-9

Structural Information

Molecular Formula

C₁₁H₈N₂O₂

SMILES

C1=CC=C2C(=C1)C(=CN2CC(=O)O)C#N

InChI

InChI=1S/C11H8N2O2/c12-5-8-6-13(7-11(14)15)10-4-2-1-3-9(8)10/h1-4,6H,7H2,(H,14,15)

InChIKey

ABOATQKEOFCUPN-UHFFFAOYSA-N

Compound name

2-(3-cyanoindol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 200.05858 Da
Monoisotopic Mass: 1.4
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]+	201.06586	145.2
[M+Na]+	223.04780	157.3
[M-H]-	199.05130	146.9
[M+NH4]+	218.09240	163.2
[M+K]+	239.02174	152.0
[M+H-H2O]+	183.05584	132.2
[M+HCOO]-	245.05678	164.1
[M+CH3COO]-	259.07243	194.2
[M+Na-2H]-	221.03325	150.0
[M]+	200.05803	142.1
[M]-	200.05913	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe