CID 218226

8-methylseleno-10-(4-methylpiperazino)dibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H22N2SSe
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)[Se]C
InChI
InChI=1S/C20H22N2SSe/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)23-20-8-7-16(24-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3
InChIKey
DSVZWSMNDGAGOU-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylselanylbenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0669 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07418 192.2
[M+Na]+ 425.05612 197.8
[M-H]- 401.05962 197.5
[M+NH4]+ 420.10072 204.4
[M+K]+ 441.03006 194.7
[M+H-H2O]+ 385.06416 183.1
[M+HCOO]- 447.06510 201.1
[M+CH3COO]- 461.08075 199.9
[M+Na-2H]- 423.04157 192.4
[M]+ 402.06635 188.5
[M]- 402.06745 188.5
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.