CID 3064745

105523-01-1

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
CC1=C(SC2=C1C(=O)NC=N2)CC(=O)O
InChI
InChI=1S/C9H8N2O3S/c1-4-5(2-6(12)13)15-9-7(4)8(14)10-3-11-9/h3H,2H2,1H3,(H,12,13)(H,10,11,14)
InChIKey
NRULHUOUPOEOOQ-UHFFFAOYSA-N
Compound name
2-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.02556 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03284 146.4
[M+Na]+ 247.01478 158.5
[M+NH4]+ 242.05938 153.2
[M+K]+ 262.98872 153.7
[M-H]- 223.01828 145.6
[M+Na-2H]- 245.00023 149.8
[M]+ 224.02501 148.1
[M]- 224.02611 148.1
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.