CID 83234017

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

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1CCCC2=C1C(=CS2)C(=O)O
InChI
InChI=1S/C10H12O2S/c1-6-3-2-4-8-9(6)7(5-13-8)10(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKey
AFGWDINTBSZMSP-UHFFFAOYSA-N
Compound name
4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 141.1
[M+Na]+ 219.045018 149.0
[M-H]- 195.048524 144.5
[M+NH4]+ 214.089623 163.5
[M+K]+ 235.018958 146.0
[M+H-H2O]+ 179.053060 136.8
[M+HCOO]- 241.054001 156.0
[M+CH3COO]- 255.069651 179.9
[M+Na-2H]- 217.030466 141.7
[M]+ 196.05525142 141.1
[M]- 196.05634858 141.1
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.