CID 12294792

888-17-5

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CN1C=C(C2=CC=CC=C21)C[C@@H](C(=O)OC)N
InChI
InChI=1S/C13H16N2O2/c1-15-8-9(7-11(14)13(16)17-2)10-5-3-4-6-12(10)15/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1
InChIKey
KMSKYVDBQZIXDU-NSHDSACASA-N
Compound name
methyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

232.12119 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 152.5
[M+Na]+ 255.11041 161.2
[M-H]- 231.11391 155.9
[M+NH4]+ 250.15501 171.8
[M+K]+ 271.08435 158.5
[M+H-H2O]+ 215.11845 145.7
[M+HCOO]- 277.11939 175.6
[M+CH3COO]- 291.13504 193.9
[M+Na-2H]- 253.09586 155.8
[M]+ 232.12064 155.2
[M]- 232.12174 155.2
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