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
2
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]+ 219.141326 153.1
[M+Na]+ 241.123268 158.5
[M-H]- 217.126774 153.1
[M+NH4]+ 236.167873 172.5
[M+K]+ 257.097208 157.6
[M+H-H2O]+ 201.131310 148.1
[M+HCOO]- 263.132251 167.0
[M+CH3COO]- 277.147901 189.7
[M+Na-2H]- 239.108716 152.7
[M]+ 218.13350142 158.7
[M]- 218.13459858 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.