CID 87396107

Thiotryptophan

Structural Information

Molecular Formula
C11H12N2OS
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)S)N
InChI
InChI=1S/C11H12N2OS/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKey
FUKLFJGPMPNYEP-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(1H-indol-3-yl)propanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

220.06703 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.074306 146.9
[M+Na]+ 243.056248 155.6
[M-H]- 219.059754 149.0
[M+NH4]+ 238.100853 166.4
[M+K]+ 259.030188 151.1
[M+H-H2O]+ 203.064290 141.0
[M+HCOO]- 265.065231 163.7
[M+CH3COO]- 279.080881 186.6
[M+Na-2H]- 241.041696 148.8
[M]+ 220.06648142 147.9
[M]- 220.06757858 147.9
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

No patent data available for this compound.