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]+ 316.14781 176.1
[M+Na]+ 338.12975 183.6
[M-H]- 314.13325 181.6
[M+NH4]+ 333.17435 189.1
[M+K]+ 354.10369 177.5
[M+H-H2O]+ 298.13779 166.8
[M+HCOO]- 360.13873 187.8
[M+CH3COO]- 374.15438 185.8
[M+Na-2H]- 336.11520 172.3
[M]+ 315.13998 174.3
[M]- 315.14108 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.