CID 16727517

6-[2-(4-benzylpiperazin-1-yl)-2-thioxo-ethyl]-3h-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C20H21N3O2S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=S)CC3=CC4=C(C=C3)NC(=O)O4
InChI
InChI=1S/C20H21N3O2S/c24-20-21-17-7-6-16(12-18(17)25-20)13-19(26)23-10-8-22(9-11-23)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,24)
InChIKey
GMNZODMZJLVANB-UHFFFAOYSA-N
Compound name
6-[2-(4-benzylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.13544 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14272 185.8
[M+Na]+ 390.12466 193.8
[M-H]- 366.12816 191.7
[M+NH4]+ 385.16926 195.2
[M+K]+ 406.09860 187.3
[M+H-H2O]+ 350.13270 176.5
[M+HCOO]- 412.13364 196.1
[M+CH3COO]- 426.14929 194.6
[M+Na-2H]- 388.11011 185.4
[M]+ 367.13489 185.7
[M]- 367.13599 185.7
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.