CID 217897

8-methylseleno-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H24N2SSe
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)[Se]C
InChI
InChI=1S/C20H24N2SSe/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/h3-8,14,18H,9-13H2,1-2H3
InChIKey
WNWWBFMDNXDCBN-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylselanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08255 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08983 192.7
[M+Na]+ 427.07177 197.2
[M-H]- 403.07527 197.5
[M+NH4]+ 422.11637 204.7
[M+K]+ 443.04571 194.3
[M+H-H2O]+ 387.07981 183.5
[M+HCOO]- 449.08075 200.2
[M+CH3COO]- 463.09640 199.8
[M+Na-2H]- 425.05722 192.0
[M]+ 404.08200 187.6
[M]- 404.08310 187.6
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.