CID 3023726

2-(2-thienyl)ethyl 2-methylbutyrate

Structural Information

Molecular Formula
C11H16O2S
SMILES
CCC(C)C(=O)OCCC1=CC=CS1
InChI
InChI=1S/C11H16O2S/c1-3-9(2)11(12)13-7-6-10-5-4-8-14-10/h4-5,8-9H,3,6-7H2,1-2H3
InChIKey
XSDPFNMJFNZEIN-UHFFFAOYSA-N
Compound name
2-thiophen-2-ylethyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0871 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.094376 150.3
[M+Na]+ 235.076318 156.8
[M-H]- 211.079824 153.9
[M+NH4]+ 230.120923 171.3
[M+K]+ 251.050258 155.2
[M+H-H2O]+ 195.084360 144.5
[M+HCOO]- 257.085301 168.2
[M+CH3COO]- 271.100951 185.4
[M+Na-2H]- 233.061766 149.3
[M]+ 212.08655142 154.8
[M]- 212.08764858 154.8
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.