CID 1404566

439139-95-4

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
CC1=CC2=C(S1)N=CN(C2=O)CC(=O)O
InChI
InChI=1S/C9H8N2O3S/c1-5-2-6-8(15-5)10-4-11(9(6)14)3-7(12)13/h2,4H,3H2,1H3,(H,12,13)
InChIKey
DCMOZFVYRTUKIJ-UHFFFAOYSA-N
Compound name
2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

224.02556 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.032836 143.6
[M+Na]+ 247.014778 156.2
[M-H]- 223.018284 146.0
[M+NH4]+ 242.059383 162.7
[M+K]+ 262.988718 152.4
[M+H-H2O]+ 207.022820 138.0
[M+HCOO]- 269.023761 161.1
[M+CH3COO]- 283.039411 183.9
[M+Na-2H]- 245.000226 146.7
[M]+ 224.02501142 149.7
[M]- 224.02610858 149.7
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.