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]+ 197.06308 140.9
[M+Na]+ 219.04502 151.1
[M+NH4]+ 214.08962 150.3
[M+K]+ 235.01896 145.4
[M-H]- 195.04852 142.5
[M+Na-2H]- 217.03047 144.1
[M]+ 196.05525 143.1
[M]- 196.05635 143.1
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.