CID 5965649

205884-12-4

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CN1C=C(C2=CC=CC=C21)/C=C/C(=O)O

InChI

InChI=1S/C12H11NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-8H,1H3,(H,14,15)/b7-6+

InChIKey

YEDWQKRESZUTAZ-VOTSOKGWSA-N

Compound name

(E)-3-(1-methylindol-3-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 201.07898 Da
Monoisotopic Mass: 2.0
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]+	202.08626	142.2
[M+Na]+	224.06820	152.5
[M-H]-	200.07170	144.9
[M+NH4]+	219.11280	162.7
[M+K]+	240.04214	148.3
[M+H-H2O]+	184.07624	136.3
[M+HCOO]-	246.07718	165.0
[M+CH3COO]-	260.09283	182.3
[M+Na-2H]-	222.05365	147.4
[M]+	201.07843	144.4
[M]-	201.07953	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe