CID 106913

2-mercaptoethyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C11H22O2S
SMILES
CC(CC(=O)OCCS)CC(C)(C)C
InChI
InChI=1S/C11H22O2S/c1-9(8-11(2,3)4)7-10(12)13-5-6-14/h9,14H,5-8H2,1-4H3
InChIKey
HCIZFLGIBDLOLH-UHFFFAOYSA-N
Compound name
2-sulfanylethyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.13405 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.14133 153.1
[M+Na]+ 241.12327 158.5
[M-H]- 217.12677 153.1
[M+NH4]+ 236.16787 172.5
[M+K]+ 257.09721 157.6
[M+H-H2O]+ 201.13131 148.1
[M+HCOO]- 263.13225 167.0
[M+CH3COO]- 277.14790 189.7
[M+Na-2H]- 239.10872 152.7
[M]+ 218.13350 158.7
[M]- 218.13460 158.7
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.