CID 3056010

73248-78-9

Structural Information

Molecular Formula
C17H19FN2S2
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=CS4
InChI
InChI=1S/C17H19FN2S2/c1-19-5-7-20(8-6-19)15-10-12-2-3-13(18)11-16(12)22-17-14(15)4-9-21-17/h2-4,9,11,15H,5-8,10H2,1H3
InChIKey
BDIDFKZHGHHCJR-UHFFFAOYSA-N
Compound name
1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09738 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10466 174.9
[M+Na]+ 357.08660 181.7
[M-H]- 333.09010 179.5
[M+NH4]+ 352.13120 189.9
[M+K]+ 373.06054 178.8
[M+H-H2O]+ 317.09464 167.7
[M+HCOO]- 379.09558 179.4
[M+CH3COO]- 393.11123 183.5
[M+Na-2H]- 355.07205 172.3
[M]+ 334.09683 170.2
[M]- 334.09793 170.2
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