CID 3060053

Vufb-12,334

Structural Information

Molecular Formula
C26H26ClFN2S2
SMILES
C1CN(CCN1CCSC2=CC=C(C=C2)F)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C26H26ClFN2S2/c27-20-5-10-26-23(18-20)24(17-19-3-1-2-4-25(19)32-26)30-13-11-29(12-14-30)15-16-31-22-8-6-21(28)7-9-22/h1-10,18,24H,11-17H2
InChIKey
HUKILQAMOHXRMD-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.121 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.12828 210.6
[M+Na]+ 507.11022 216.8
[M-H]- 483.11372 216.2
[M+NH4]+ 502.15482 218.5
[M+K]+ 523.08416 211.5
[M+H-H2O]+ 467.11826 200.9
[M+HCOO]- 529.11920 208.9
[M+CH3COO]- 543.13485 216.0
[M+Na-2H]- 505.09567 208.6
[M]+ 484.12045 207.4
[M]- 484.12155 207.4
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.