CID 13690065

109164-46-7

Structural Information

Molecular Formula
C11H12N2O3S
SMILES
CC1=C(SC2=C1C(=O)NC(=N2)CCC(=O)O)C
InChI
InChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(16)12-7(13-11)3-4-8(14)15/h3-4H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKey
CQXGWYASXFNDEZ-UHFFFAOYSA-N
Compound name
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.05687 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06415 155.7
[M+Na]+ 275.04609 167.7
[M+NH4]+ 270.09069 162.1
[M+K]+ 291.02003 162.6
[M-H]- 251.04959 154.9
[M+Na-2H]- 273.03154 158.4
[M]+ 252.05632 157.4
[M]- 252.05742 157.4
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

No patent data available for this compound.