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]+ 416.146096 198.7
[M+Na]+ 438.128038 203.5
[M-H]- 414.131544 204.8
[M+NH4]+ 433.172643 208.4
[M+K]+ 454.101978 202.8
[M+H-H2O]+ 398.136080 190.6
[M+HCOO]- 460.137021 203.6
[M+CH3COO]- 474.152671 205.7
[M+Na-2H]- 436.113486 200.6
[M]+ 415.13827142 197.4
[M]- 415.13936858 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.