CID 69872409

2356152-62-8

Structural Information

Molecular Formula

C₁₃H₁₃NO₅

SMILES

COC1=CC2=C(C=C1)NC(=C2CC(=O)OC)C(=O)O

InChI

InChI=1S/C13H13NO5/c1-18-7-3-4-10-8(5-7)9(6-11(15)19-2)12(14-10)13(16)17/h3-5,14H,6H2,1-2H3,(H,16,17)

InChIKey

KXFNJICSYDKVAT-UHFFFAOYSA-N

Compound name

5-methoxy-3-(2-methoxy-2-oxoethyl)-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 263.07938 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]+	264.086656	155.6
[M+Na]+	286.068598	164.9
[M-H]-	262.072104	157.1
[M+NH4]+	281.113203	172.7
[M+K]+	302.042538	162.2
[M+H-H2O]+	246.076640	149.5
[M+HCOO]-	308.077581	175.9
[M+CH3COO]-	322.093231	191.5
[M+Na-2H]-	284.054046	158.2
[M]+	263.07883142	160.3
[M]-	263.07992858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe