CID 3041578

1-(10,11-dihydro-2-methoxy-8-(methylthio)-dibenzo(b,f)thiepin-10-yl)-4-methyl-piperazin-maleat

Structural Information

Molecular Formula
C21H26N2OS2
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)OC)SC4=C2C=C(C=C4)SC
InChI
InChI=1S/C21H26N2OS2/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21/h4-7,12,14,19H,8-11,13H2,1-3H3
InChIKey
AZNSIMNNYVAYCI-UHFFFAOYSA-N
Compound name
1-(8-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

386.14865 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15593 189.1
[M+Na]+ 409.13787 201.1
[M+NH4]+ 404.18247 198.0
[M+K]+ 425.11181 190.0
[M-H]- 385.14137 194.0
[M+Na-2H]- 407.12332 194.0
[M]+ 386.14810 193.4
[M]- 386.14920 193.4
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

patents stripe