CID 3041894

1-(2-chloro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate

Structural Information

Molecular Formula
C19H18ClFN2S
SMILES
CN1CCN(CC1)C2=CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)F
InChI
InChI=1S/C19H18ClFN2S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-4-18(13)24-19-5-3-15(21)12-16(17)19/h2-5,10-12H,6-9H2,1H3
InChIKey
XXNCYDJHKPKDFF-UHFFFAOYSA-N
Compound name
1-(3-chloro-8-fluorobenzo[b][1]benzothiepin-6-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 179.6
[M+Na]+ 383.07555 188.8
[M-H]- 359.07905 184.5
[M+NH4]+ 378.12015 192.8
[M+K]+ 399.04949 185.2
[M+H-H2O]+ 343.08359 170.7
[M+HCOO]- 405.08453 184.8
[M+CH3COO]- 419.10018 188.7
[M+Na-2H]- 381.06100 180.7
[M]+ 360.08578 177.1
[M]- 360.08688 177.1
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.