CID 24722732

1224509-07-2

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 154.2
[M+Na]+ 249.09197 160.7
[M-H]- 225.09547 157.5
[M+NH4]+ 244.13657 174.8
[M+K]+ 265.06591 158.3
[M+H-H2O]+ 209.10001 148.2
[M+HCOO]- 271.10095 172.9
[M+CH3COO]- 285.11660 187.6
[M+Na-2H]- 247.07742 153.9
[M]+ 226.10220 159.7
[M]- 226.10330 159.7
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.