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]+ 247.05541 155.2
[M+Na]+ 269.03735 163.7
[M-H]- 245.04085 159.6
[M+NH4]+ 264.08195 176.3
[M+K]+ 285.01129 160.6
[M+H-H2O]+ 229.04539 151.3
[M+HCOO]- 291.04633 167.2
[M+CH3COO]- 305.06198 189.9
[M+Na-2H]- 267.02280 154.3
[M]+ 246.04758 161.4
[M]- 246.04868 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.