CID 3011135

4-thiazolecarboxylic acid, 2-[4-[(2,5-dimethylphenyl)methyl]-1-piperazinyl]-, ethyl ester

Structural Information

Molecular Formula
C19H25N3O2S
SMILES
CCOC(=O)C1=CSC(=N1)N2CCN(CC2)CC3=C(C=CC(=C3)C)C
InChI
InChI=1S/C19H25N3O2S/c1-4-24-18(23)17-13-25-19(20-17)22-9-7-21(8-10-22)12-16-11-14(2)5-6-15(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKey
DXUMWGIKYXNZEM-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.16675 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17403 186.8
[M+Na]+ 382.15597 193.5
[M-H]- 358.15947 192.4
[M+NH4]+ 377.20057 197.9
[M+K]+ 398.12991 188.4
[M+H-H2O]+ 342.16401 177.1
[M+HCOO]- 404.16495 198.2
[M+CH3COO]- 418.18060 213.4
[M+Na-2H]- 380.14142 182.2
[M]+ 359.16620 188.5
[M]- 359.16730 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.