CID 3792097

2-{4-oxo-3h,4h-thieno[2,3-d]pyrimidin-3-yl}acetic acid

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
C1=CSC2=C1C(=O)N(C=N2)CC(=O)O
InChI
InChI=1S/C8H6N2O3S/c11-6(12)3-10-4-9-7-5(8(10)13)1-2-14-7/h1-2,4H,3H2,(H,11,12)
InChIKey
SIOPYHPEAZBTOT-UHFFFAOYSA-N
Compound name
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.00992 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01720 139.3
[M+Na]+ 232.99914 151.4
[M-H]- 209.00264 141.4
[M+NH4]+ 228.04374 158.7
[M+K]+ 248.97308 147.9
[M+H-H2O]+ 193.00718 133.5
[M+HCOO]- 255.00812 157.2
[M+CH3COO]- 269.02377 179.7
[M+Na-2H]- 230.98459 143.5
[M]+ 210.00937 144.6
[M]- 210.01047 144.6
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

patents stripe