CID 24722732

Ethyl 6-(3-thienyl)hexanoate

Structural Information

Molecular Formula
C12H18O2S
SMILES
CCOC(=O)CCCCCC1=CSC=C1
InChI
InChI=1S/C12H18O2S/c1-2-14-12(13)7-5-3-4-6-11-8-9-15-10-11/h8-10H,2-7H2,1H3
InChIKey
IVEGEKHCZZGZOH-UHFFFAOYSA-N
Compound name
ethyl 6-thiophen-3-ylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.10275 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11003 153.9
[M+Na]+ 249.09197 163.3
[M+NH4]+ 244.13657 162.0
[M+K]+ 265.06591 156.4
[M-H]- 225.09547 154.9
[M+Na-2H]- 247.07742 157.5
[M]+ 226.10220 155.8
[M]- 226.10330 155.8
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

No patent data available for this compound.