CID 2443820

731778-58-8

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CC3=CC=CC=N3)C
InChI
InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-9(2)12-14(20)18-11(19-15(12)23-13)8-10-6-4-5-7-17-10/h4-7H,3,8H2,1-2H3,(H,18,19,20)
InChIKey
SGRDOOCPRYRCOK-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

329.0834 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.090676 174.6
[M+Na]+ 352.072618 186.3
[M-H]- 328.076124 178.6
[M+NH4]+ 347.117223 187.9
[M+K]+ 368.046558 180.2
[M+H-H2O]+ 312.080660 166.7
[M+HCOO]- 374.081601 190.0
[M+CH3COO]- 388.097251 185.9
[M+Na-2H]- 350.058066 175.9
[M]+ 329.08285142 181.3
[M]- 329.08394858 181.3
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

patents stripe