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 152.8
[M+Na]+ 275.04609 164.8
[M-H]- 251.04959 153.7
[M+NH4]+ 270.09069 170.3
[M+K]+ 291.02003 159.7
[M+H-H2O]+ 235.05413 147.3
[M+HCOO]- 297.05507 168.0
[M+CH3COO]- 311.07072 188.8
[M+Na-2H]- 273.03154 153.8
[M]+ 252.05632 158.1
[M]- 252.05742 158.1
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.