CID 3039613

La 1453

Structural Information

Molecular Formula
C16H18FN3OS
SMILES
C=CCN1CCN(CC1)C2=NC(=O)C(S2)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H18FN3OS/c1-2-7-19-8-10-20(11-9-19)16-18-15(21)14(22-16)12-3-5-13(17)6-4-12/h2-6,14H,1,7-11H2
InChIKey
IJRVQPXRCGRUBT-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-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

319.11545 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12273 174.3
[M+Na]+ 342.10467 182.3
[M-H]- 318.10817 178.6
[M+NH4]+ 337.14927 187.1
[M+K]+ 358.07861 175.9
[M+H-H2O]+ 302.11271 164.2
[M+HCOO]- 364.11365 185.3
[M+CH3COO]- 378.12930 183.8
[M+Na-2H]- 340.09012 170.4
[M]+ 319.11490 171.2
[M]- 319.11600 171.2
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.