CID 87341863

Tert-butyl 3-methyl-2-sulfanylbutanoate

Structural Information

Molecular Formula
C9H18O2S
SMILES
CC(C)C(C(=O)OC(C)(C)C)S
InChI
InChI=1S/C9H18O2S/c1-6(2)7(12)8(10)11-9(3,4)5/h6-7,12H,1-5H3
InChIKey
NCFZZMIOZXLPNE-UHFFFAOYSA-N
Compound name
tert-butyl 3-methyl-2-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

190.10275 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.110026 143.3
[M+Na]+ 213.091968 149.2
[M-H]- 189.095474 143.8
[M+NH4]+ 208.136573 163.7
[M+K]+ 229.065908 149.3
[M+H-H2O]+ 173.100010 138.7
[M+HCOO]- 235.100951 156.8
[M+CH3COO]- 249.116601 184.6
[M+Na-2H]- 211.077416 142.8
[M]+ 190.10220142 147.5
[M]- 190.10329858 147.5
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