CID 3060161

Vufb-12435

Structural Information

Molecular Formula
C34H32ClF3N2S
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C4CC5=C(C=C(C=C5)F)SC6=C4C=C(C=C6)Cl
InChI
InChI=1S/C34H32ClF3N2S/c35-26-8-14-33-31(21-26)32(20-25-7-13-29(38)22-34(25)41-33)40-18-16-39(17-19-40)15-1-2-30(23-3-9-27(36)10-4-23)24-5-11-28(37)12-6-24/h3-14,21-22,30,32H,1-2,15-20H2
InChIKey
NBZPWMYYCCBZFY-UHFFFAOYSA-N
Compound name
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1927 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.19998 240.2
[M+Na]+ 615.18192 246.2
[M-H]- 591.18542 246.2
[M+NH4]+ 610.22652 243.3
[M+K]+ 631.15586 239.4
[M+H-H2O]+ 575.18996 225.9
[M+HCOO]- 637.19090 238.7
[M+CH3COO]- 651.20655 243.3
[M+Na-2H]- 613.16737 234.3
[M]+ 592.19215 234.8
[M]- 592.19325 234.8
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.