CID 83234597

4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1(CCCC2=C1C(=CS2)C(=O)O)C
InChI
InChI=1S/C11H14O2S/c1-11(2)5-3-4-8-9(11)7(6-14-8)10(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKey
KJSQMLCOAOKWON-UHFFFAOYSA-N
Compound name
4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.07146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.078736 144.9
[M+Na]+ 233.060678 153.3
[M-H]- 209.064184 148.4
[M+NH4]+ 228.105283 168.8
[M+K]+ 249.034618 150.2
[M+H-H2O]+ 193.068720 141.3
[M+HCOO]- 255.069661 159.5
[M+CH3COO]- 269.085311 182.5
[M+Na-2H]- 231.046126 146.6
[M]+ 210.07091142 145.7
[M]- 210.07200858 145.7
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.