CID 40097

51723-68-3

Structural Information

Molecular Formula
C20H25N3O2S2
SMILES
CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4
InChI
InChI=1S/C20H25N3O2S2/c1-22(2)27(24,25)16-7-8-20-17(14-16)18(23-11-9-21-10-12-23)13-15-5-3-4-6-19(15)26-20/h3-8,14,18,21H,9-13H2,1-2H3
InChIKey
JCMXMALUGMSEEX-UHFFFAOYSA-N
Compound name
N,N-dimethyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.13882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14610 193.9
[M+Na]+ 426.12804 197.0
[M-H]- 402.13154 198.1
[M+NH4]+ 421.17264 203.1
[M+K]+ 442.10198 195.8
[M+H-H2O]+ 386.13608 186.2
[M+HCOO]- 448.13702 196.5
[M+CH3COO]- 462.15267 199.9
[M+Na-2H]- 424.11349 195.9
[M]+ 403.13827 189.1
[M]- 403.13937 189.1
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.