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

30
Patents

232.12119 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 152.5
[M+Na]+ 255.110408 161.2
[M-H]- 231.113914 155.9
[M+NH4]+ 250.155013 171.8
[M+K]+ 271.084348 158.5
[M+H-H2O]+ 215.118450 145.7
[M+HCOO]- 277.119391 175.6
[M+CH3COO]- 291.135041 193.9
[M+Na-2H]- 253.095856 155.8
[M]+ 232.12064142 155.2
[M]- 232.12173858 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