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

2
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

patents stripe