CID 198028

Y 3506

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
C1CN(CCC12NC(=O)CS2)CC3COC4=CC=CC=C4O3
InChI
InChI=1S/C16H20N2O3S/c19-15-11-22-16(17-15)5-7-18(8-6-16)9-12-10-20-13-3-1-2-4-14(13)21-12/h1-4,12H,5-11H2,(H,17,19)
InChIKey
ZOSVJIBPKHDKBK-UHFFFAOYSA-N
Compound name
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.11948 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 170.9
[M+Na]+ 343.10870 176.3
[M-H]- 319.11220 176.3
[M+NH4]+ 338.15330 184.3
[M+K]+ 359.08264 173.8
[M+H-H2O]+ 303.11674 163.2
[M+HCOO]- 365.11768 177.0
[M+CH3COO]- 379.13333 179.8
[M+Na-2H]- 341.09415 172.2
[M]+ 320.11893 166.2
[M]- 320.12003 166.2
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

patents stripe