CID 105442298

2-(3,6-dihydro-2h-thiopyran-4-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C9H14O2S
SMILES
CC(C)(C1=CCSCC1)C(=O)O
InChI
InChI=1S/C9H14O2S/c1-9(2,8(10)11)7-3-5-12-6-4-7/h3H,4-6H2,1-2H3,(H,10,11)
InChIKey
QBAATZQWEYNRKP-UHFFFAOYSA-N
Compound name
2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.07146 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.07874 140.3
[M+Na]+ 209.06068 145.6
[M-H]- 185.06418 142.1
[M+NH4]+ 204.10528 159.7
[M+K]+ 225.03462 143.6
[M+H-H2O]+ 169.06872 135.4
[M+HCOO]- 231.06966 153.3
[M+CH3COO]- 245.08531 177.5
[M+Na-2H]- 207.04613 142.5
[M]+ 186.07091 138.8
[M]- 186.07201 138.8
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.