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

10
Patents

329.0834 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09068 174.6
[M+Na]+ 352.07262 186.3
[M-H]- 328.07612 178.6
[M+NH4]+ 347.11722 187.9
[M+K]+ 368.04656 180.2
[M+H-H2O]+ 312.08066 166.7
[M+HCOO]- 374.08160 190.0
[M+CH3COO]- 388.09725 185.9
[M+Na-2H]- 350.05807 175.9
[M]+ 329.08285 181.3
[M]- 329.08395 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