CID 64417412

5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1(CCC2=C(C1)C=C(S2)C(=O)O)C
InChI
InChI=1S/C11H14O2S/c1-11(2)4-3-8-7(6-11)5-9(14-8)10(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKey
YEOUUQQDPYRPGP-UHFFFAOYSA-N
Compound name
5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.07146 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.6
[M+Na]+ 233.06068 155.6
[M+NH4]+ 228.10528 156.2
[M+K]+ 249.03462 148.0
[M-H]- 209.06418 147.0
[M+Na-2H]- 231.04613 150.1
[M]+ 210.07091 147.9
[M]- 210.07201 147.9
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.