CID 3057940

Vufb14.010

Structural Information

Molecular Formula
C20H23ClN2O2S
SMILES
C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2O2S/c21-15-2-4-19-17(12-15)18(23-7-5-22(6-8-23)9-10-24)11-14-1-3-16(25)13-20(14)26-19/h1-4,12-13,18,24-25H,5-11H2
InChIKey
OQIXJOFEJXRIJZ-UHFFFAOYSA-N
Compound name
3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11688 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12416 188.8
[M+Na]+ 413.10610 195.1
[M-H]- 389.10960 191.9
[M+NH4]+ 408.15070 199.3
[M+K]+ 429.08004 192.2
[M+H-H2O]+ 373.11414 181.1
[M+HCOO]- 435.11508 190.8
[M+CH3COO]- 449.13073 195.9
[M+Na-2H]- 411.09155 188.9
[M]+ 390.11633 185.5
[M]- 390.11743 185.5
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.