CID 3038746

4-(8-chlorodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol maleate

Structural Information

Molecular Formula
C21H23ClN2OS
SMILES
C1CN(CCN1CCCO)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H23ClN2OS/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/h1-2,4-7,14-15,25H,3,8-13H2
InChIKey
QBROOBWMLABDOA-UHFFFAOYSA-N
Compound name
3-[4-(3-chlorobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

386.12195 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12923 189.2
[M+Na]+ 409.11117 196.0
[M-H]- 385.11467 193.4
[M+NH4]+ 404.15577 200.5
[M+K]+ 425.08511 192.4
[M+H-H2O]+ 369.11921 181.0
[M+HCOO]- 431.12015 193.5
[M+CH3COO]- 445.13580 196.9
[M+Na-2H]- 407.09662 190.4
[M]+ 386.12140 187.4
[M]- 386.12250 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe