CID 132354077

3-methyl-8-thiabicyclo[3.2.1]octane-3-carboxylic acid

Structural Information

Molecular Formula
C9H14O2S
SMILES
CC1(CC2CCC(C1)S2)C(=O)O
InChI
InChI=1S/C9H14O2S/c1-9(8(10)11)4-6-2-3-7(5-9)12-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKey
URBMKHBXNCRSQO-UHFFFAOYSA-N
Compound name
3-methyl-8-thiabicyclo[3.2.1]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.07146 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.07874 140.3
[M+Na]+ 209.06068 146.9
[M-H]- 185.06418 141.5
[M+NH4]+ 204.10528 165.3
[M+K]+ 225.03462 144.7
[M+H-H2O]+ 169.06872 137.2
[M+HCOO]- 231.06966 152.3
[M+CH3COO]- 245.08531 177.3
[M+Na-2H]- 207.04613 142.7
[M]+ 186.07091 139.1
[M]- 186.07201 139.1
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.