CID 448220

(2s)-2-amino-4-(methylsulfanyl)-1-pyridin-2-ylbutane-1,1-diol

Structural Information

Molecular Formula
C10H16N2O2S
SMILES
CSCC[C@@H](C(C1=CC=CC=N1)(O)O)N
InChI
InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1
InChIKey
JPZQHIBHGCCNKS-QMMMGPOBSA-N
Compound name
(2S)-2-amino-4-methylsulfanyl-1-pyridin-2-ylbutane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

228.09325 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10053 151.0
[M+Na]+ 251.08247 156.3
[M-H]- 227.08597 149.7
[M+NH4]+ 246.12707 166.1
[M+K]+ 267.05641 152.5
[M+H-H2O]+ 211.09051 144.6
[M+HCOO]- 273.09145 163.9
[M+CH3COO]- 287.10710 185.2
[M+Na-2H]- 249.06792 153.6
[M]+ 228.09270 150.0
[M]- 228.09380 150.0
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