CID 3041996

58913-14-7

Structural Information

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

1
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 184.2
[M+Na]+ 397.11788 190.0
[M-H]- 373.12138 187.9
[M+NH4]+ 392.16248 195.8
[M+K]+ 413.09182 186.8
[M+H-H2O]+ 357.12592 175.8
[M+HCOO]- 419.12686 186.8
[M+CH3COO]- 433.14251 191.4
[M+Na-2H]- 395.10333 182.8
[M]+ 374.12811 179.5
[M]- 374.12921 179.5
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

patents stripe