CID 13295991

93665-56-6

Structural Information

Molecular Formula
C23H29ClN2O2S
SMILES
C1CN(CCN1CCCO)CCOC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C23H29ClN2O2S/c24-19-6-7-23-20(17-19)21(16-18-4-1-2-5-22(18)29-23)28-15-13-26-11-9-25(10-12-26)8-3-14-27/h1-2,4-7,17,21,27H,3,8-16H2
InChIKey
CNKRZACTXYRCTF-UHFFFAOYSA-N
Compound name
3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.16382 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17110 200.6
[M+Na]+ 455.15304 205.1
[M-H]- 431.15654 203.9
[M+NH4]+ 450.19764 209.7
[M+K]+ 471.12698 202.1
[M+H-H2O]+ 415.16108 191.6
[M+HCOO]- 477.16202 203.0
[M+CH3COO]- 491.17767 206.6
[M+Na-2H]- 453.13849 200.1
[M]+ 432.16327 199.2
[M]- 432.16437 199.2
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.