CID 213365

26260-87-7

Structural Information

Molecular Formula
C22H23ClN2O3S
SMILES
C1CN(CCC12N(C(=O)CS2)C3=CC=C(C=C3)Cl)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C22H23ClN2O3S/c23-16-5-7-17(8-6-16)25-21(26)15-29-22(25)9-11-24(12-10-22)13-18-14-27-19-3-1-2-4-20(19)28-18/h1-8,18H,9-15H2
InChIKey
JGXNVPDJNVXCRT-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-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

430.1118 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11908 199.7
[M+Na]+ 453.10102 206.5
[M-H]- 429.10452 209.5
[M+NH4]+ 448.14562 210.0
[M+K]+ 469.07496 202.3
[M+H-H2O]+ 413.10906 190.3
[M+HCOO]- 475.11000 201.9
[M+CH3COO]- 489.12565 207.6
[M+Na-2H]- 451.08647 198.2
[M]+ 430.11125 199.0
[M]- 430.11235 199.0
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