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 141.1
[M+Na]+ 219.04502 149.0
[M-H]- 195.04852 144.5
[M+NH4]+ 214.08962 163.5
[M+K]+ 235.01896 146.0
[M+H-H2O]+ 179.05306 136.8
[M+HCOO]- 241.05400 156.0
[M+CH3COO]- 255.06965 179.9
[M+Na-2H]- 217.03047 141.7
[M]+ 196.05525 141.1
[M]- 196.05635 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.