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 170.7
[M+Na]+ 331.09744 175.0
[M-H]- 307.10094 177.7
[M+NH4]+ 326.14204 187.5
[M+K]+ 347.07138 172.9
[M+H-H2O]+ 291.10548 164.8
[M+HCOO]- 353.10642 182.3
[M+CH3COO]- 367.12207 195.4
[M+Na-2H]- 329.08289 170.9
[M]+ 308.10767 168.8
[M]- 308.10877 168.8
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.