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

21
Patents

190.10275 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.11003 143.3
[M+Na]+ 213.09197 149.2
[M-H]- 189.09547 143.8
[M+NH4]+ 208.13657 163.7
[M+K]+ 229.06591 149.3
[M+H-H2O]+ 173.10001 138.7
[M+HCOO]- 235.10095 156.8
[M+CH3COO]- 249.11660 184.6
[M+Na-2H]- 211.07742 142.8
[M]+ 190.10220 147.5
[M]- 190.10330 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