CID 53027

Ccris 5262

Structural Information

Molecular Formula
C8H15NO3S2
SMILES
CC(C)(C(=O)N[C@@H](CS)C(=O)O)SC
InChI
InChI=1S/C8H15NO3S2/c1-8(2,14-3)7(12)9-5(4-13)6(10)11/h5,13H,4H2,1-3H3,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKey
MDZVGRUIIJLSTI-YFKPBYRVSA-N
Compound name
(2R)-2-[(2-methyl-2-methylsulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

237.04933 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05661 154.6
[M+Na]+ 260.03855 159.5
[M+NH4]+ 255.08315 160.2
[M+K]+ 276.01249 154.2
[M-H]- 236.04205 151.7
[M+Na-2H]- 258.02400 153.8
[M]+ 237.04878 155.0
[M]- 237.04988 155.0
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