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]+ 300.08013 166.4
[M+Na]+ 322.06207 177.5
[M-H]- 298.06557 171.3
[M+NH4]+ 317.10667 181.7
[M+K]+ 338.03601 171.4
[M+H-H2O]+ 282.07011 159.1
[M+HCOO]- 344.07105 183.4
[M+CH3COO]- 358.08670 178.2
[M+Na-2H]- 320.04752 168.0
[M]+ 299.07230 170.1
[M]- 299.07340 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.