CID 207620

Oxyclothepin

Structural Information

Molecular Formula
C21H25ClN2OS
SMILES
C1CN(CCN1CCCO)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN2OS/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25/h1-2,4-7,15,19,25H,3,8-14H2
InChIKey
NYABMDNSLNOWKJ-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

388.1376 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14488 189.9
[M+Na]+ 411.12682 195.6
[M-H]- 387.13032 193.6
[M+NH4]+ 406.17142 200.9
[M+K]+ 427.10076 192.1
[M+H-H2O]+ 371.13486 181.5
[M+HCOO]- 433.13580 192.8
[M+CH3COO]- 447.15145 197.0
[M+Na-2H]- 409.11227 190.1
[M]+ 388.13705 186.7
[M]- 388.13815 186.7
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

patents stripe