CID 53541890

Phenyl(pyridin-4-yl)methyl 4-methyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C21H16N4O2S
SMILES
CC1=C(SC(=N1)C2=NC=CC=N2)C(=O)OC(C3=CC=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C21H16N4O2S/c1-14-18(28-20(25-14)19-23-10-5-11-24-19)21(26)27-17(15-6-3-2-4-7-15)16-8-12-22-13-9-16/h2-13,17H,1H3
InChIKey
YAUFISAXTWWIMP-UHFFFAOYSA-N
Compound name
[phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.0994 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.10668 189.7
[M+Na]+ 411.08862 197.8
[M-H]- 387.09212 197.9
[M+NH4]+ 406.13322 197.1
[M+K]+ 427.06256 191.3
[M+H-H2O]+ 371.09666 178.4
[M+HCOO]- 433.09760 203.7
[M+CH3COO]- 447.11325 198.8
[M+Na-2H]- 409.07407 190.0
[M]+ 388.09885 192.4
[M]- 388.09995 192.4
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.