CID 543585

(s)-3-methylthiohexyl hexanoate

Structural Information

Molecular Formula
C13H26O2S
SMILES
CCCCCC(=O)OCCC(CCC)SC
InChI
InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3
InChIKey
YCHLQQVZMIQEAC-UHFFFAOYSA-N
Compound name
3-methylsulfanylhexyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16534 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.17262 162.3
[M+Na]+ 269.15456 166.3
[M-H]- 245.15806 161.5
[M+NH4]+ 264.19916 180.3
[M+K]+ 285.12850 164.4
[M+H-H2O]+ 229.16260 156.1
[M+HCOO]- 291.16354 176.9
[M+CH3COO]- 305.17919 196.0
[M+Na-2H]- 267.14001 159.9
[M]+ 246.16479 169.1
[M]- 246.16589 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.