CID 480024

S-ethyl 3,5,5-trimethylhexanethioate

Structural Information

Molecular Formula
C11H22OS
SMILES
CCSC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C11H22OS/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3
InChIKey
PERDULMLVVPDEC-UHFFFAOYSA-N
Compound name
S-ethyl 3,5,5-trimethylhexanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.13913 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.14641 149.4
[M+Na]+ 225.12835 154.9
[M-H]- 201.13185 149.5
[M+NH4]+ 220.17295 169.5
[M+K]+ 241.10229 153.6
[M+H-H2O]+ 185.13639 144.6
[M+HCOO]- 247.13733 163.0
[M+CH3COO]- 261.15298 187.9
[M+Na-2H]- 223.11380 148.8
[M]+ 202.13858 153.5
[M]- 202.13968 153.5
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

No patent data available for this compound.