CID 5288721

(2s)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol

Structural Information

Molecular Formula
C8H14N2O2S2
SMILES
CSCC[C@@H](C(C1=NC=CS1)(O)O)N
InChI
InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
InChIKey
NPPGNJAWTLSRQG-LURJTMIESA-N
Compound name
(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

234.04967 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05695 150.1
[M+Na]+ 257.03889 156.3
[M-H]- 233.04239 148.8
[M+NH4]+ 252.08349 167.0
[M+K]+ 273.01283 152.0
[M+H-H2O]+ 217.04693 144.4
[M+HCOO]- 279.04787 158.7
[M+CH3COO]- 293.06352 184.0
[M+Na-2H]- 255.02434 149.6
[M]+ 234.04912 150.1
[M]- 234.05022 150.1
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