CID 391458

Nsc690662

Structural Information

Molecular Formula
C19H19N3O2S
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=S)CC3=CC4=C(C=C3)NC(=O)O4
InChI
InChI=1S/C19H19N3O2S/c23-19-20-16-7-6-14(12-17(16)24-19)13-18(25)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,20,23)
InChIKey
JEYKIGWMSHNTBA-UHFFFAOYSA-N
Compound name
6-[2-(4-phenylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1198 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.127076 181.5
[M+Na]+ 376.109018 190.0
[M-H]- 352.112524 187.7
[M+NH4]+ 371.153623 191.6
[M+K]+ 392.082958 183.7
[M+H-H2O]+ 336.117060 172.5
[M+HCOO]- 398.118001 192.2
[M+CH3COO]- 412.133651 190.8
[M+Na-2H]- 374.094466 181.6
[M]+ 353.11925142 181.2
[M]- 353.12034858 181.2
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.