CID 3060153

Brn 4603400

Structural Information

Molecular Formula
C25H23ClF2N2S
SMILES
C1CN(CCN1CC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C25H23ClF2N2S/c26-19-4-8-24-22(14-19)23(13-18-3-7-21(28)15-25(18)31-24)30-11-9-29(10-12-30)16-17-1-5-20(27)6-2-17/h1-8,14-15,23H,9-13,16H2
InChIKey
SEPNTYFXXLNJOD-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.12384 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13112 205.6
[M+Na]+ 479.11306 213.5
[M-H]- 455.11656 211.1
[M+NH4]+ 474.15766 214.5
[M+K]+ 495.08700 208.2
[M+H-H2O]+ 439.12110 194.0
[M+HCOO]- 501.12204 207.7
[M+CH3COO]- 515.13769 212.0
[M+Na-2H]- 477.09851 203.7
[M]+ 456.12329 200.7
[M]- 456.12439 200.7
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.