CID 3039614

La 1455

Structural Information

Molecular Formula
C17H21N3OS
SMILES
CC1=CC=C(C=C1)C2C(=O)N=C(S2)N3CCN(CC3)CC=C
InChI
InChI=1S/C17H21N3OS/c1-3-8-19-9-11-20(12-10-19)17-18-16(21)15(22-17)14-6-4-13(2)5-7-14/h3-7,15H,1,8-12H2,2H3
InChIKey
MHOOHYZBXVTGIE-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-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

315.14053 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.147806 176.1
[M+Na]+ 338.129748 183.6
[M-H]- 314.133254 181.6
[M+NH4]+ 333.174353 189.1
[M+K]+ 354.103688 177.5
[M+H-H2O]+ 298.137790 166.8
[M+HCOO]- 360.138731 187.8
[M+CH3COO]- 374.154381 185.8
[M+Na-2H]- 336.115196 172.3
[M]+ 315.13998142 174.3
[M]- 315.14107858 174.3
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.