CID 3066920

2-bromo-7-fluoro-11-(4-(2-hydroxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin succinate

Structural Information

Molecular Formula
C20H22BrFN2OS
SMILES
C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)Br
InChI
InChI=1S/C20H22BrFN2OS/c21-15-2-4-19-17(12-15)18(24-7-5-23(6-8-24)9-10-25)11-14-1-3-16(22)13-20(14)26-19/h1-4,12-13,18,25H,5-11H2
InChIKey
LDEZXABKDITBRB-UHFFFAOYSA-N
Compound name
2-[4-(3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.06204 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.06932 186.5
[M+Na]+ 459.05126 194.8
[M-H]- 435.05476 192.2
[M+NH4]+ 454.09586 198.9
[M+K]+ 475.02520 185.4
[M+H-H2O]+ 419.05930 184.8
[M+HCOO]- 481.06024 191.7
[M+CH3COO]- 495.07589 195.6
[M+Na-2H]- 457.03671 188.0
[M]+ 436.06149 198.6
[M]- 436.06259 198.6
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.