CID 17571571

885524-81-2

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

COC1=CC2=C(C=C1)N(C=C2)CC(=O)O

InChI

InChI=1S/C11H11NO3/c1-15-9-2-3-10-8(6-9)4-5-12(10)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)

InChIKey

BNNOCRQLZYVEGV-UHFFFAOYSA-N

Compound name

2-(5-methoxyindol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 205.0739 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]+	206.08118	141.4
[M+Na]+	228.06312	151.5
[M-H]-	204.06662	144.2
[M+NH4]+	223.10772	161.6
[M+K]+	244.03706	148.8
[M+H-H2O]+	188.07116	135.4
[M+HCOO]-	250.07210	164.4
[M+CH3COO]-	264.08775	182.9
[M+Na-2H]-	226.04857	147.2
[M]+	205.07335	145.4
[M]-	205.07445	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe