CID 3060152

1-piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(trifluoromethyl)dibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C21H22F4N2OS
SMILES
C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F
InChI
InChI=1S/C21H22F4N2OS/c22-16-3-1-14-11-18(27-7-5-26(6-8-27)9-10-28)17-12-15(21(23,24)25)2-4-19(17)29-20(14)13-16/h1-4,12-13,18,28H,5-11H2
InChIKey
JRWBLUYTPUBWAF-UHFFFAOYSA-N
Compound name
2-[4-[9-fluoro-3-(trifluoromethyl)-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

426.1389 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14618 192.5
[M+Na]+ 449.12812 198.3
[M-H]- 425.13162 192.0
[M+NH4]+ 444.17272 201.2
[M+K]+ 465.10206 194.9
[M+H-H2O]+ 409.13616 181.3
[M+HCOO]- 471.13710 194.2
[M+CH3COO]- 485.15275 198.2
[M+Na-2H]- 447.11357 191.5
[M]+ 426.13835 183.6
[M]- 426.13945 183.6
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.