CID 3060051

Vufb-12,333

Structural Information

Molecular Formula
C26H26ClFN2OS
SMILES
C1CN(CCN1CCOC2=CC=C(C=C2)F)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C26H26ClFN2OS/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
DSZXQIYPWBQOEP-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.14383 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.15111 210.6
[M+Na]+ 491.13305 217.0
[M-H]- 467.13655 217.0
[M+NH4]+ 486.17765 218.8
[M+K]+ 507.10699 212.6
[M+H-H2O]+ 451.14109 199.5
[M+HCOO]- 513.14203 213.6
[M+CH3COO]- 527.15768 216.7
[M+Na-2H]- 489.11850 209.6
[M]+ 468.14328 207.7
[M]- 468.14438 207.7
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.