CID 5375048

3-indoleacrylic acid

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O

InChI

InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

InChIKey

PLVPPLCLBIEYEA-AATRIKPKSA-N

Compound name

(E)-3-(1H-indol-3-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 48
References: 6344
Patents: 187.06332 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]+	188.07060	138.4
[M+Na]+	210.05254	147.8
[M-H]-	186.05604	139.5
[M+NH4]+	205.09714	158.4
[M+K]+	226.02648	143.0
[M+H-H2O]+	170.06058	132.7
[M+HCOO]-	232.06152	160.0
[M+CH3COO]-	246.07717	175.6
[M+Na-2H]-	208.03799	144.4
[M]+	187.06277	138.0
[M]-	187.06387	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe