CID 3039616

La 1461

Structural Information

Molecular Formula
C18H25N3O2S
SMILES
CC(C)C1=CC=C(C=C1)C2C(=O)N=C(S2)N3CCN(CC3)CCO
InChI
InChI=1S/C18H25N3O2S/c1-13(2)14-3-5-15(6-4-14)16-17(23)19-18(24-16)21-9-7-20(8-10-21)11-12-22/h3-6,13,16,22H,7-12H2,1-2H3
InChIKey
PVNRAFOCTOHPCD-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.16675 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17403 183.7
[M+Na]+ 370.15597 189.4
[M-H]- 346.15947 187.8
[M+NH4]+ 365.20057 194.6
[M+K]+ 386.12991 184.0
[M+H-H2O]+ 330.16401 174.7
[M+HCOO]- 392.16495 192.6
[M+CH3COO]- 406.18060 208.5
[M+Na-2H]- 368.14142 178.5
[M]+ 347.16620 182.0
[M]- 347.16730 182.0
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.