CID 13295992

93665-57-7

Structural Information

Molecular Formula
C23H27ClN2O3S
SMILES
CCOC(=O)N1CCN(CC1)CCOC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C23H27ClN2O3S/c1-2-28-23(27)26-11-9-25(10-12-26)13-14-29-20-15-17-5-3-4-6-21(17)30-22-8-7-18(24)16-19(20)22/h3-8,16,20H,2,9-15H2,1H3
InChIKey
QSKVQHJTXGBYJR-UHFFFAOYSA-N
Compound name
ethyl 4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1431 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15038 202.5
[M+Na]+ 469.13232 214.0
[M+NH4]+ 464.17692 209.7
[M+K]+ 485.10626 204.8
[M-H]- 445.13582 206.0
[M+Na-2H]- 467.11777 206.8
[M]+ 446.14255 205.9
[M]- 446.14365 205.9
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.