CID 21049669

2-ethylhexyl [(oxan-2-yl)sulfanyl]acetate

Structural Information

Molecular Formula
C15H28O3S
SMILES
CCCCC(CC)COC(=O)CSC1CCCCO1
InChI
InChI=1S/C15H28O3S/c1-3-5-8-13(4-2)11-18-14(16)12-19-15-9-6-7-10-17-15/h13,15H,3-12H2,1-2H3
InChIKey
ZBJLNUHXTGBBHN-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

288.1759 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.18318 171.9
[M+Na]+ 311.16512 173.4
[M-H]- 287.16862 174.1
[M+NH4]+ 306.20972 186.4
[M+K]+ 327.13906 172.6
[M+H-H2O]+ 271.17316 164.9
[M+HCOO]- 333.17410 183.0
[M+CH3COO]- 347.18975 200.4
[M+Na-2H]- 309.15057 169.7
[M]+ 288.17535 174.8
[M]- 288.17645 174.8
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