CID 646263

450394-89-5

Structural Information

Molecular Formula
C11H12N2O3S
SMILES
CC1=C(SC2=C1C(=O)N(C=N2)CCC(=O)O)C
InChI
InChI=1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKey
KQLWZQHFEVJYSV-UHFFFAOYSA-N
Compound name
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

252.05687 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06415 152.4
[M+Na]+ 275.04609 164.8
[M-H]- 251.04959 154.7
[M+NH4]+ 270.09069 170.6
[M+K]+ 291.02003 160.6
[M+H-H2O]+ 235.05413 146.6
[M+HCOO]- 297.05507 169.1
[M+CH3COO]- 311.07072 191.1
[M+Na-2H]- 273.03154 153.8
[M]+ 252.05632 159.5
[M]- 252.05742 159.5
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.