CID 3042529

1-oxa-4-thiaspiro(4.5)dec-2-ylmethyl 2-hydroxybenzoate

Structural Information

Molecular Formula
C16H20O4S
SMILES
C1CCC2(CC1)OC(CS2)COC(=O)C3=CC=CC=C3O
InChI
InChI=1S/C16H20O4S/c17-14-7-3-2-6-13(14)15(18)19-10-12-11-21-16(20-12)8-4-1-5-9-16/h2-3,6-7,12,17H,1,4-5,8-11H2
InChIKey
NAXGGCPZYASDDW-UHFFFAOYSA-N
Compound name
1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.10822 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11550 169.4
[M+Na]+ 331.09744 178.7
[M+NH4]+ 326.14204 178.9
[M+K]+ 347.07138 171.2
[M-H]- 307.10094 174.1
[M+Na-2H]- 329.08289 175.2
[M]+ 308.10767 172.5
[M]- 308.10877 172.5
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.