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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	418.161756	198.7
[M+Na]+	440.143698	202.4
[M-H]-	416.147204	204.3
[M+NH4]+	435.188303	208.2
[M+K]+	456.117638	201.8
[M+H-H2O]+	400.151740	190.5
[M+HCOO]-	462.152681	202.3
[M+CH3COO]-	476.168331	205.1
[M+Na-2H]-	438.129146	199.8
[M]+	417.15393142	196.1
[M]-	417.15502858	196.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.