CID 3040128

51724-32-4

Structural Information

Molecular Formula
C20H25N3O2S2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)NS(=O)(=O)C
InChI
InChI=1S/C20H25N3O2S2/c1-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)26-20-8-7-16(14-17(18)20)21-27(2,24)25/h3-8,14,18,21H,9-13H2,1-2H3
InChIKey
CTNCCZKDFRMBOV-UHFFFAOYSA-N
Compound name
N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.13882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14610 195.7
[M+Na]+ 426.12804 199.9
[M-H]- 402.13154 200.2
[M+NH4]+ 421.17264 205.2
[M+K]+ 442.10198 198.1
[M+H-H2O]+ 386.13608 187.8
[M+HCOO]- 448.13702 199.2
[M+CH3COO]- 462.15267 202.0
[M+Na-2H]- 424.11349 197.6
[M]+ 403.13827 191.7
[M]- 403.13937 191.7
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.