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

literature stripe

Patent stripe

patents stripe