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 180.4
[M+Na]+ 391.04762 189.1
[M-H]- 367.05112 185.1
[M+NH4]+ 386.09222 195.3
[M+K]+ 407.02156 185.5
[M+H-H2O]+ 351.05566 173.3
[M+HCOO]- 413.05660 180.8
[M+CH3COO]- 427.07225 189.1
[M+Na-2H]- 389.03307 177.0
[M]+ 368.05785 177.9
[M]- 368.05895 177.9
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

patents stripe