CID 3060163

Vufb-12488

Structural Information

Molecular Formula
C34H31ClF4N2S
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C4CC5=C(C=C(C=C5)F)SC6=CC(=C(C=C46)Cl)F
InChI
InChI=1S/C34H31ClF4N2S/c35-30-20-29-32(18-24-7-12-27(38)19-33(24)42-34(29)21-31(30)39)41-16-14-40(15-17-41)13-1-2-28(22-3-8-25(36)9-4-22)23-5-10-26(37)11-6-23/h3-12,19-21,28,32H,1-2,13-18H2
InChIKey
BVGXOPYFUSODAF-UHFFFAOYSA-N
Compound name
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1833 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.19058 242.3
[M+Na]+ 633.17252 249.1
[M-H]- 609.17602 247.3
[M+NH4]+ 628.21712 244.9
[M+K]+ 649.14646 242.1
[M+H-H2O]+ 593.18056 227.2
[M+HCOO]- 655.18150 239.8
[M+CH3COO]- 669.19715 245.1
[M+Na-2H]- 631.15797 235.3
[M]+ 610.18275 236.6
[M]- 610.18385 236.6
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.