CID 155821711

2107607-67-8

Structural Information

Molecular Formula
C11H16O2S
SMILES
CC(C)(C)C(C1=CC=CS1)C(=O)OC
InChI
InChI=1S/C11H16O2S/c1-11(2,3)9(10(12)13-4)8-6-5-7-14-8/h5-7,9H,1-4H3
InChIKey
WNWPGKKBUZELTB-UHFFFAOYSA-N
Compound name
methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate
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 150.1
[M+Na]+ 235.076318 157.2
[M-H]- 211.079824 154.1
[M+NH4]+ 230.120923 171.4
[M+K]+ 251.050258 156.0
[M+H-H2O]+ 195.084360 145.2
[M+HCOO]- 257.085301 166.6
[M+CH3COO]- 271.100951 185.0
[M+Na-2H]- 233.061766 150.2
[M]+ 212.08655142 154.2
[M]- 212.08764858 154.2
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.