CID 16227599

4-amino-2-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
CC1=C(SC2=NC(=NC(=C12)N)CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C15H13N3O2S/c1-8-11-13(16)17-10(7-9-5-3-2-4-6-9)18-14(11)21-12(8)15(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,18)
InChIKey
CPFGEADNEPPHBE-UHFFFAOYSA-N
Compound name
4-amino-2-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.07285 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.080126 166.4
[M+Na]+ 322.062068 177.5
[M-H]- 298.065574 171.3
[M+NH4]+ 317.106673 181.7
[M+K]+ 338.036008 171.4
[M+H-H2O]+ 282.070110 159.1
[M+HCOO]- 344.071051 183.4
[M+CH3COO]- 358.086701 178.2
[M+Na-2H]- 320.047516 168.0
[M]+ 299.07230142 170.1
[M]- 299.07339858 170.1
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

No patent data available for this compound.