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

44
Patents

177.08235 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.089626 140.4
[M+Na]+ 200.071568 145.9
[M-H]- 176.075074 138.8
[M+NH4]+ 195.116173 159.7
[M+K]+ 216.045508 144.4
[M+H-H2O]+ 160.079610 135.6
[M+HCOO]- 222.080551 154.2
[M+CH3COO]- 236.096201 179.9
[M+Na-2H]- 198.057016 140.6
[M]+ 177.08180142 140.6
[M]- 177.08289858 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