CID 119031372

Methyl (2s)-4-(acetylsulfanyl)-2-aminobutanoate hydrochloride

Structural Information

Molecular Formula
C7H13NO3S
SMILES
CC(=O)SCC[C@@H](C(=O)OC)N
InChI
InChI=1S/C7H13NO3S/c1-5(9)12-4-3-6(8)7(10)11-2/h6H,3-4,8H2,1-2H3/t6-/m0/s1
InChIKey
FVPIRUCFYDKQOX-LURJTMIESA-N
Compound name
methyl (2S)-4-acetylsulfanyl-2-aminobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

191.06161 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.068886 142.5
[M+Na]+ 214.050828 148.0
[M-H]- 190.054334 142.2
[M+NH4]+ 209.095433 161.7
[M+K]+ 230.024768 147.4
[M+H-H2O]+ 174.058870 136.8
[M+HCOO]- 236.059811 158.7
[M+CH3COO]- 250.075461 183.5
[M+Na-2H]- 212.036276 141.3
[M]+ 191.06106142 145.1
[M]- 191.06215858 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe