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 198.7
[M+Na]+ 440.14370 202.4
[M-H]- 416.14720 204.3
[M+NH4]+ 435.18830 208.2
[M+K]+ 456.11764 201.8
[M+H-H2O]+ 400.15174 190.5
[M+HCOO]- 462.15268 202.3
[M+CH3COO]- 476.16833 205.1
[M+Na-2H]- 438.12915 199.8
[M]+ 417.15393 196.1
[M]- 417.15503 196.1
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.