CID 155821344

2106480-16-2

Structural Information

Molecular Formula
C11H15ClO2S
SMILES
CC(C)(C)C(C1=CC=C(S1)Cl)C(=O)OC
InChI
InChI=1S/C11H15ClO2S/c1-11(2,3)9(10(13)14-4)7-5-6-8(12)15-7/h5-6,9H,1-4H3
InChIKey
WIYQDZNRXXOEDI-UHFFFAOYSA-N
Compound name
methyl 2-(5-chlorothiophen-2-yl)-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.04813 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.055406 155.2
[M+Na]+ 269.037348 163.7
[M-H]- 245.040854 159.6
[M+NH4]+ 264.081953 176.3
[M+K]+ 285.011288 160.6
[M+H-H2O]+ 229.045390 151.3
[M+HCOO]- 291.046331 167.2
[M+CH3COO]- 305.061981 189.9
[M+Na-2H]- 267.022796 154.3
[M]+ 246.04758142 161.4
[M]- 246.04867858 161.4
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.