CID 50150

Vufb-10687

Structural Information

Molecular Formula
C18H19ClN2OS
SMILES
C1CN(CCN1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4O)Cl
InChI
InChI=1S/C18H19ClN2OS/c19-13-10-14-15(21-7-5-20-6-8-21)9-12-3-1-2-4-17(12)23-18(14)16(22)11-13/h1-4,10-11,15,20,22H,5-9H2
InChIKey
GNJRMWSSNMSADB-UHFFFAOYSA-N
Compound name
3-chloro-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.09067 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09795 177.0
[M+Na]+ 369.07989 189.7
[M+NH4]+ 364.12449 185.8
[M+K]+ 385.05383 180.5
[M-H]- 345.08339 181.1
[M+Na-2H]- 367.06534 182.5
[M]+ 346.09012 180.8
[M]- 346.09122 180.8
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.