CID 212780

8-(6-methyl-1,4-benzodioxan-2-ylmethyl)-3-oxo-1-thia-4,8-diazaspiro(4.5)decane maleate

Structural Information

Molecular Formula
C17H22N2O3S
SMILES
CC1=CC2=C(C=C1)OC(CO2)CN3CCC4(CC3)NC(=O)CS4
InChI
InChI=1S/C17H22N2O3S/c1-12-2-3-14-15(8-12)21-10-13(22-14)9-19-6-4-17(5-7-19)18-16(20)11-23-17/h2-3,8,13H,4-7,9-11H2,1H3,(H,18,20)
InChIKey
HWMACGLOVYTFTH-UHFFFAOYSA-N
Compound name
8-[(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.14238 176.8
[M+Na]+ 357.12432 187.7
[M+NH4]+ 352.16892 186.3
[M+K]+ 373.09826 179.7
[M-H]- 333.12782 182.8
[M+Na-2H]- 355.10977 180.7
[M]+ 334.13455 180.5
[M]- 334.13565 180.5
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.