CID 3060049

Vufb-12,331

Structural Information

Molecular Formula
C25H24ClFN2S
SMILES
C1CN(CCN1CC2=CC=C(C=C2)F)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C25H24ClFN2S/c26-20-7-10-25-22(16-20)23(15-19-3-1-2-4-24(19)30-25)29-13-11-28(12-14-29)17-18-5-8-21(27)9-6-18/h1-10,16,23H,11-15,17H2
InChIKey
BDHJTYUGTZYMNP-UHFFFAOYSA-N
Compound name
1-(3-chloro-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

438.13327 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14055 203.8
[M+Na]+ 461.12249 210.9
[M-H]- 437.12599 210.3
[M+NH4]+ 456.16709 213.2
[M+K]+ 477.09643 205.8
[M+H-H2O]+ 421.13053 193.0
[M+HCOO]- 483.13147 206.9
[M+CH3COO]- 497.14712 210.5
[M+Na-2H]- 459.10794 203.0
[M]+ 438.13272 199.3
[M]- 438.13382 199.3
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.