CID 38356

39841-98-0

Structural Information

Molecular Formula
C21H27N3O2S2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
InChI
InChI=1S/C21H27N3O2S2/c1-22(2)28(25,26)17-8-9-21-18(15-17)19(24-12-10-23(3)11-13-24)14-16-6-4-5-7-20(16)27-21/h4-9,15,19H,10-14H2,1-3H3
InChIKey
WHHHPFAFDGKJNO-UHFFFAOYSA-N
Compound name
N,N-dimethyl-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.15448 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16176 197.2
[M+Na]+ 440.14370 206.9
[M+NH4]+ 435.18830 204.4
[M+K]+ 456.11764 197.8
[M-H]- 416.14720 201.0
[M+Na-2H]- 438.12915 201.9
[M]+ 417.15393 200.6
[M]- 417.15503 200.6
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.