CID 52559

2,5-dimethyl-3-indolepropionic acid

Structural Information

Molecular Formula

C₁₃H₁₅NO₂

SMILES

CC1=CC2=C(C=C1)NC(=C2CCC(=O)O)C

InChI

InChI=1S/C13H15NO2/c1-8-3-5-12-11(7-8)10(9(2)14-12)4-6-13(15)16/h3,5,7,14H,4,6H2,1-2H3,(H,15,16)

InChIKey

OXLKRUQISCGSMH-UHFFFAOYSA-N

Compound name

3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 217.11028 Da
Monoisotopic Mass: 2.6
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]+	218.117556	148.1
[M+Na]+	240.099498	158.0
[M-H]-	216.103004	149.6
[M+NH4]+	235.144103	167.5
[M+K]+	256.073438	153.4
[M+H-H2O]+	200.107540	142.5
[M+HCOO]-	262.108481	168.7
[M+CH3COO]-	276.124131	185.5
[M+Na-2H]-	238.084946	151.6
[M]+	217.10973142	149.9
[M]-	217.11082858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe