CID 3067308

2-chloro-8-fluoro-4-(4-methylpiperazino)-4,5-dihydrothieno(2,3-b)-1-benzothiepin bis(maleate)

Structural Information

Molecular Formula
C17H18ClFN2S2
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(S4)Cl
InChI
InChI=1S/C17H18ClFN2S2/c1-20-4-6-21(7-5-20)14-8-11-2-3-12(19)9-15(11)22-17-13(14)10-16(18)23-17/h2-3,9-10,14H,4-8H2,1H3
InChIKey
RBUORKAVRXKWPA-UHFFFAOYSA-N
Compound name
1-(2-chloro-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

368.0584 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06568 176.3
[M+Na]+ 391.04762 187.4
[M+NH4]+ 386.09222 185.4
[M+K]+ 407.02156 178.3
[M-H]- 367.05112 179.6
[M+Na-2H]- 389.03307 180.2
[M]+ 368.05785 180.0
[M]- 368.05895 180.0
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.