CID 3045684

Vufb10,047

Structural Information

Molecular Formula
C20H23ClN2O2S
SMILES
C1CN(CCN1CCO)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2O2S/c21-16-5-6-20-17(14-16)18(23-9-7-22(8-10-23)11-12-24)13-15-3-1-2-4-19(15)26(20)25/h1-6,14,18,24H,7-13H2
InChIKey
GDXLZLNOBBBTSC-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12416 189.4
[M+Na]+ 413.10610 196.4
[M-H]- 389.10960 193.7
[M+NH4]+ 408.15070 200.5
[M+K]+ 429.08004 193.4
[M+H-H2O]+ 373.11414 181.3
[M+HCOO]- 435.11508 192.9
[M+CH3COO]- 449.13073 197.0
[M+Na-2H]- 411.09155 189.6
[M]+ 390.11633 187.0
[M]- 390.11743 187.0
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.