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]+ 211.07874 144.9
[M+Na]+ 233.06068 153.3
[M-H]- 209.06418 148.4
[M+NH4]+ 228.10528 168.8
[M+K]+ 249.03462 150.2
[M+H-H2O]+ 193.06872 141.3
[M+HCOO]- 255.06966 159.5
[M+CH3COO]- 269.08531 182.5
[M+Na-2H]- 231.04613 146.6
[M]+ 210.07091 145.7
[M]- 210.07201 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.