CID 13946332

Chebi:231710

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CN(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C13H16N2O2/c1-15(2)12(13(16)17)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,7H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKey
SOSHNYKNINOSTB-LBPRGKRZSA-N
Compound name
(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

232.12119 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 152.5
[M+Na]+ 255.11041 159.4
[M-H]- 231.11391 154.7
[M+NH4]+ 250.15501 170.8
[M+K]+ 271.08435 156.7
[M+H-H2O]+ 215.11845 145.8
[M+HCOO]- 277.11939 173.7
[M+CH3COO]- 291.13504 192.4
[M+Na-2H]- 253.09586 155.9
[M]+ 232.12064 153.4
[M]- 232.12174 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe