CID 57070974

L-thiohistidine

Structural Information

Molecular Formula
C6H9N3OS
SMILES
C1=C(NC=N1)C[C@@H](C(=O)S)N
InChI
InChI=1S/C6H9N3OS/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
VSHRVZCUVVACJI-YFKPBYRVSA-N
Compound name
(2S)-2-amino-3-(1H-imidazol-5-yl)propanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

171.04663 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05391 135.3
[M+Na]+ 194.03585 142.8
[M-H]- 170.03935 134.9
[M+NH4]+ 189.08045 154.0
[M+K]+ 210.00979 140.3
[M+H-H2O]+ 154.04389 128.6
[M+HCOO]- 216.04483 151.0
[M+CH3COO]- 230.06048 176.0
[M+Na-2H]- 192.02130 135.9
[M]+ 171.04608 134.0
[M]- 171.04718 134.0
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