CID 3039608

La 1345

Structural Information

Molecular Formula
C16H19N3OS
SMILES
C=CCN1CCN(CC1)C2=NC(=O)C(S2)C3=CC=CC=C3
InChI
InChI=1S/C16H19N3OS/c1-2-8-18-9-11-19(12-10-18)16-17-15(20)14(21-16)13-6-4-3-5-7-13/h2-7,14H,1,8-12H2
InChIKey
OOISLQIZJHXGNQ-UHFFFAOYSA-N
Compound name
5-phenyl-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.12488 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13216 171.6
[M+Na]+ 324.11410 178.7
[M-H]- 300.11760 176.9
[M+NH4]+ 319.15870 184.9
[M+K]+ 340.08804 172.9
[M+H-H2O]+ 284.12214 162.2
[M+HCOO]- 346.12308 183.7
[M+CH3COO]- 360.13873 181.4
[M+Na-2H]- 322.09955 168.9
[M]+ 301.12433 169.0
[M]- 301.12543 169.0
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.