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]+ 354.12708 181.5
[M+Na]+ 376.10902 190.0
[M-H]- 352.11252 187.7
[M+NH4]+ 371.15362 191.6
[M+K]+ 392.08296 183.7
[M+H-H2O]+ 336.11706 172.5
[M+HCOO]- 398.11800 192.2
[M+CH3COO]- 412.13365 190.8
[M+Na-2H]- 374.09447 181.6
[M]+ 353.11925 181.2
[M]- 353.12035 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.