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 183.0
[M+Na]+ 381.14074 189.1
[M-H]- 357.14424 187.6
[M+NH4]+ 376.18534 195.1
[M+K]+ 397.11468 187.1
[M+H-H2O]+ 341.14878 173.8
[M+HCOO]- 403.14972 190.8
[M+CH3COO]- 417.16537 191.1
[M+Na-2H]- 379.12619 183.0
[M]+ 358.15097 178.7
[M]- 358.15207 178.7
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.