CID 6951060

200353-65-7

Structural Information

Molecular Formula
C7H15NO2S
SMILES
CC(C)(C)SC[C@H](C(=O)O)N
InChI
InChI=1S/C7H15NO2S/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
InChIKey
VADVRIAPCDFQJU-RXMQYKEDSA-N
Compound name
(2S)-2-amino-3-tert-butylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

177.08235 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08963 140.4
[M+Na]+ 200.07157 145.9
[M-H]- 176.07507 138.8
[M+NH4]+ 195.11617 159.7
[M+K]+ 216.04551 144.4
[M+H-H2O]+ 160.07961 135.6
[M+HCOO]- 222.08055 154.2
[M+CH3COO]- 236.09620 179.9
[M+Na-2H]- 198.05702 140.6
[M]+ 177.08180 140.6
[M]- 177.08290 140.6
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