CID 3039605

50871-33-5

Structural Information

Molecular Formula
C14H17N3OS
SMILES
CN1CCN(CC1)C2=NC(=O)C(S2)C3=CC=CC=C3
InChI
InChI=1S/C14H17N3OS/c1-16-7-9-17(10-8-16)14-15-13(18)12(19-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKey
AIWVTSQBMWJJHM-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-5-phenyl-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.10922 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.116496 163.7
[M+Na]+ 298.098438 171.4
[M-H]- 274.101944 169.4
[M+NH4]+ 293.143043 178.1
[M+K]+ 314.072378 166.6
[M+H-H2O]+ 258.106480 154.6
[M+HCOO]- 320.107421 176.2
[M+CH3COO]- 334.123071 174.3
[M+Na-2H]- 296.083886 162.0
[M]+ 275.10867142 161.1
[M]- 275.10976858 161.1
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.