CID 3044586

57536-78-4

Structural Information

Molecular Formula
C20H23FN2OS
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)OC)SC4=C2C=C(C=C4)F
InChI
InChI=1S/C20H23FN2OS/c1-22-7-9-23(10-8-22)18-12-14-11-16(24-2)4-6-19(14)25-20-5-3-15(21)13-17(18)20/h3-6,11,13,18H,7-10,12H2,1-2H3
InChIKey
XPIMGZHLEZQBRX-UHFFFAOYSA-N
Compound name
1-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.15152 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15880 182.6
[M+Na]+ 381.14074 194.4
[M+NH4]+ 376.18534 190.7
[M+K]+ 397.11468 185.4
[M-H]- 357.14424 186.1
[M+Na-2H]- 379.12619 187.7
[M]+ 358.15097 185.9
[M]- 358.15207 185.9
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.