CID 3060057

Vufb-12,336

Structural Information

Molecular Formula
C34H33ClF2N2S
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C4CC5=CC=CC=C5SC6=C4C=C(C=C6)Cl
InChI
InChI=1S/C34H33ClF2N2S/c35-27-11-16-34-31(23-27)32(22-26-4-1-2-6-33(26)40-34)39-20-18-38(19-21-39)17-3-5-30(24-7-12-28(36)13-8-24)25-9-14-29(37)15-10-25/h1-2,4,6-16,23,30,32H,3,5,17-22H2
InChIKey
GHYUCDPFPIUPIL-UHFFFAOYSA-N
Compound name
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2021 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20938 238.2
[M+Na]+ 597.19132 243.3
[M-H]- 573.19482 245.0
[M+NH4]+ 592.23592 241.6
[M+K]+ 613.16526 236.7
[M+H-H2O]+ 557.19936 224.6
[M+HCOO]- 619.20030 237.6
[M+CH3COO]- 633.21595 241.4
[M+Na-2H]- 595.17677 233.3
[M]+ 574.20155 233.1
[M]- 574.20265 233.1
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.