CID 7063832

868238-08-8

Structural Information

Molecular Formula
C11H10N2O5S
SMILES
CC1=NC2=C(C(=C(S2)C(=O)OC)CC(=O)O)C(=O)N1
InChI
InChI=1S/C11H10N2O5S/c1-4-12-9(16)7-5(3-6(14)15)8(11(17)18-2)19-10(7)13-4/h3H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKey
HBLCXFWCGIGZMO-UHFFFAOYSA-N
Compound name
2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.03104 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.03832 158.0
[M+Na]+ 305.02026 169.2
[M-H]- 281.02376 158.9
[M+NH4]+ 300.06486 173.8
[M+K]+ 320.99420 165.4
[M+H-H2O]+ 265.02830 152.4
[M+HCOO]- 327.02924 172.7
[M+CH3COO]- 341.04489 192.7
[M+Na-2H]- 303.00571 158.4
[M]+ 282.03049 164.6
[M]- 282.03159 164.6
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.