CID 3067002

4-(10,11-dihydro-3-fluoro-8-iododibenzo(b,f)thiepin-10-yl)-1-piperazineethanol maleate (1:2)

Structural Information

Molecular Formula
C20H22FIN2OS
SMILES
C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)I
InChI
InChI=1S/C20H22FIN2OS/c21-15-2-1-14-11-18(24-7-5-23(6-8-24)9-10-25)17-13-16(22)3-4-19(17)26-20(14)12-15/h1-4,12-13,18,25H,5-11H2
InChIKey
FFYNQQOPSGMICX-UHFFFAOYSA-N
Compound name
2-[4-(9-fluoro-3-iodo-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

484.04816 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.05544 184.3
[M+Na]+ 507.03738 183.1
[M-H]- 483.04088 180.4
[M+NH4]+ 502.08198 190.6
[M+K]+ 523.01132 185.8
[M+H-H2O]+ 467.04542 172.1
[M+HCOO]- 529.04636 186.5
[M+CH3COO]- 543.06201 187.7
[M+Na-2H]- 505.02283 174.1
[M]+ 484.04761 176.2
[M]- 484.04871 176.2
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.