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 202.8
[M+Na]+ 469.13232 207.7
[M-H]- 445.13582 207.7
[M+NH4]+ 464.17692 212.0
[M+K]+ 485.10626 206.1
[M+H-H2O]+ 429.14036 193.8
[M+HCOO]- 491.14130 206.1
[M+CH3COO]- 505.15695 209.4
[M+Na-2H]- 467.11777 202.1
[M]+ 446.14255 203.2
[M]- 446.14365 203.2
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.