CID 135460621

T16ainh-a01

Structural Information

Molecular Formula
C19H20N4O3S2
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C19H20N4O3S2/c1-4-14-11(2)20-18(23-17(14)25)28-10-16(24)22-19-21-15(9-27-19)12-5-7-13(26-3)8-6-12/h5-9H,4,10H2,1-3H3,(H,20,23,25)(H,21,22,24)
InChIKey
QSIYTNYMBWYHAA-UHFFFAOYSA-N
Compound name
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

56
Patents

416.0977 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10498 194.1
[M+Na]+ 439.08692 203.3
[M-H]- 415.09042 199.5
[M+NH4]+ 434.13152 202.6
[M+K]+ 455.06086 195.2
[M+H-H2O]+ 399.09496 185.7
[M+HCOO]- 461.09590 204.3
[M+CH3COO]- 475.11155 221.7
[M+Na-2H]- 437.07237 191.5
[M]+ 416.09715 199.4
[M]- 416.09825 199.4
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