CID 3047291

Vufb-10,110

Structural Information

Molecular Formula
C28H37ClN2OS
SMILES
CCCCCCCCCC(=O)N1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C28H37ClN2OS/c1-2-3-4-5-6-7-8-13-28(32)31-18-16-30(17-19-31)25-20-22-11-9-10-12-26(22)33-27-15-14-23(29)21-24(25)27/h9-12,14-15,21,25H,2-8,13,16-20H2,1H3
InChIKey
WCTWIMBIYPLXOL-UHFFFAOYSA-N
Compound name
1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]decan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.2315 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.23878 217.5
[M+Na]+ 507.22072 220.6
[M-H]- 483.22422 221.3
[M+NH4]+ 502.26532 225.2
[M+K]+ 523.19466 216.4
[M+H-H2O]+ 467.22876 207.7
[M+HCOO]- 529.22970 218.7
[M+CH3COO]- 543.24535 222.2
[M+Na-2H]- 505.20617 213.8
[M]+ 484.23095 216.7
[M]- 484.23205 216.7
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.