CID 9115245

877963-90-1

Structural Information

Molecular Formula
C15H19ClN2O5S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)C(=O)CCl)OC1
InChI
InChI=1S/C15H19ClN2O5S/c16-11-15(19)17-4-6-18(7-5-17)24(20,21)12-2-3-13-14(10-12)23-9-1-8-22-13/h2-3,10H,1,4-9,11H2
InChIKey
USVKCFQYVFZHNK-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

374.0703 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07758 185.7
[M+Na]+ 397.05952 194.7
[M+NH4]+ 392.10412 190.8
[M+K]+ 413.03346 189.9
[M-H]- 373.06302 188.5
[M+Na-2H]- 395.04497 187.7
[M]+ 374.06975 188.3
[M]- 374.07085 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.