CID 207552

Vufb10.869

Structural Information

Molecular Formula
C20H21ClN2OS
SMILES
C1CN(CCN1CCO)C2=CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C42
InChI
InChI=1S/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2
InChIKey
BFPORCNJNTYWFC-UHFFFAOYSA-N
Compound name
2-[4-(3-chlorobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.10632 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11360 185.0
[M+Na]+ 395.09554 198.8
[M+NH4]+ 390.14014 193.9
[M+K]+ 411.06948 188.5
[M-H]- 371.09904 189.7
[M+Na-2H]- 393.08099 191.3
[M]+ 372.10577 189.3
[M]- 372.10687 189.3
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.