CID 40101

51723-72-9

Structural Information

Molecular Formula
C21H25N3O2S2
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
InChI
InChI=1S/C21H25N3O2S2/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/h4-9,14-15H,10-13H2,1-3H3
InChIKey
YRFYCWPPUXOMFM-UHFFFAOYSA-N
Compound name
N,N-dimethyl-5-(4-methylpiperazin-1-yl)benzo[b][1]benzothiepine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.13882 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14610 198.7
[M+Na]+ 438.12804 203.5
[M-H]- 414.13154 204.8
[M+NH4]+ 433.17264 208.4
[M+K]+ 454.10198 202.8
[M+H-H2O]+ 398.13608 190.6
[M+HCOO]- 460.13702 203.6
[M+CH3COO]- 474.15267 205.7
[M+Na-2H]- 436.11349 200.6
[M]+ 415.13827 197.4
[M]- 415.13937 197.4
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.