CID 3042876

N-(1-thioxoethyl)-l-tryptophan methyl ester

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CC(=S)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
InChI
InChI=1S/C14H16N2O2S/c1-9(19)16-13(14(17)18-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKey
IQEHUKUDFWPNBZ-ZDUSSCGKSA-N
Compound name
methyl (2S)-2-(ethanethioylamino)-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09326 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 162.8
[M+Na]+ 299.08248 172.3
[M+NH4]+ 294.12708 169.7
[M+K]+ 315.05642 167.0
[M-H]- 275.08598 163.3
[M+Na-2H]- 297.06793 166.3
[M]+ 276.09271 164.4
[M]- 276.09381 164.4
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

No patent data available for this compound.