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]+ 213.09438 150.1
[M+Na]+ 235.07632 157.2
[M-H]- 211.07982 154.1
[M+NH4]+ 230.12092 171.4
[M+K]+ 251.05026 156.0
[M+H-H2O]+ 195.08436 145.2
[M+HCOO]- 257.08530 166.6
[M+CH3COO]- 271.10095 185.0
[M+Na-2H]- 233.06177 150.2
[M]+ 212.08655 154.2
[M]- 212.08765 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.