CID 9115245

2-chloro-1-[4-(3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonyl)piperazin-1-yl]ethan-1-one

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 178.3
[M+Na]+ 397.05952 182.9
[M-H]- 373.06302 184.1
[M+NH4]+ 392.10412 186.3
[M+K]+ 413.03346 186.0
[M+H-H2O]+ 357.06756 170.2
[M+HCOO]- 419.06850 180.8
[M+CH3COO]- 433.08415 209.1
[M+Na-2H]- 395.04497 180.9
[M]+ 374.06975 177.1
[M]- 374.07085 177.1
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.