CID 3043755

8-chloro-3-fluoro-10-(4-methylpiperazino)dibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C19H18ClFN2S
SMILES
CN1CCN(CC1)C2=CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H18ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-2-4-15(21)12-19(13)24-18-5-3-14(20)11-16(17)18/h2-5,10-12H,6-9H2,1H3
InChIKey
GDOHJYDJAVIHHZ-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.08633 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09361 178.1
[M+Na]+ 383.07555 192.2
[M+NH4]+ 378.12015 187.2
[M+K]+ 399.04949 182.0
[M-H]- 359.07905 182.3
[M+Na-2H]- 381.06100 184.8
[M]+ 360.08578 182.3
[M]- 360.08688 182.3
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.