CID 3041998

2-fluoro-10-(4-methylpiperazino)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H23FN2S2
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)F)SC4=C2C=C(C=C4)SC
InChI
InChI=1S/C20H23FN2S2/c1-22-7-9-23(10-8-22)18-12-14-11-15(21)3-5-19(14)25-20-6-4-16(24-2)13-17(18)20/h3-6,11,13,18H,7-10,12H2,1-2H3
InChIKey
COWNNHNTJARFAB-UHFFFAOYSA-N
Compound name
1-(8-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

374.12866 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13594 182.3
[M+Na]+ 397.11788 193.8
[M+NH4]+ 392.16248 191.0
[M+K]+ 413.09182 182.9
[M-H]- 373.12138 186.2
[M+Na-2H]- 395.10333 187.2
[M]+ 374.12811 186.1
[M]- 374.12921 186.1
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