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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 148.1
[M+Na]+ 240.09950 158.0
[M-H]- 216.10300 149.6
[M+NH4]+ 235.14410 167.5
[M+K]+ 256.07344 153.4
[M+H-H2O]+ 200.10754 142.5
[M+HCOO]- 262.10848 168.7
[M+CH3COO]- 276.12413 185.5
[M+Na-2H]- 238.08495 151.6
[M]+ 217.10973 149.9
[M]- 217.11083 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe