CID 206236

4-(8-bromo-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1,1-dimethylpiperazinium iodide

Structural Information

Molecular Formula
C20H24BrN2S
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Br)C
InChI
InChI=1S/C20H24BrN2S/c1-23(2)11-9-22(10-12-23)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/q+1
InChIKey
QGNWVQXXFYPTKR-UHFFFAOYSA-N
Compound name
4-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1,1-dimethylpiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.08435 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09163 181.8
[M+Na]+ 426.07357 190.5
[M-H]- 402.07707 190.1
[M+NH4]+ 421.11817 197.6
[M+K]+ 442.04751 176.3
[M+H-H2O]+ 386.08161 182.9
[M+HCOO]- 448.08255 188.7
[M+CH3COO]- 462.09820 191.9
[M+Na-2H]- 424.05902 187.2
[M]+ 403.08380 193.7
[M]- 403.08490 193.7
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.