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 177.3
[M+Na]+ 369.07989 184.0
[M-H]- 345.08339 180.4
[M+NH4]+ 364.12449 189.4
[M+K]+ 385.05383 180.4
[M+H-H2O]+ 329.08793 169.9
[M+HCOO]- 391.08887 179.9
[M+CH3COO]- 405.10452 185.1
[M+Na-2H]- 367.06534 178.7
[M]+ 346.09012 171.7
[M]- 346.09122 171.7
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.