CID 405802

5-methyl-4-oxo-3h,4h-thieno[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
CC1=C(SC2=C1C(=O)NC=N2)C(=O)O
InChI
InChI=1S/C8H6N2O3S/c1-3-4-6(11)9-2-10-7(4)14-5(3)8(12)13/h2H,1H3,(H,12,13)(H,9,10,11)
InChIKey
CYNGLBSDKJIAOD-UHFFFAOYSA-N
Compound name
5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

43
Patents

210.00992 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01720 139.6
[M+Na]+ 232.99914 152.1
[M-H]- 209.00264 140.6
[M+NH4]+ 228.04374 158.5
[M+K]+ 248.97308 147.7
[M+H-H2O]+ 193.00718 134.4
[M+HCOO]- 255.00812 155.8
[M+CH3COO]- 269.02377 178.5
[M+Na-2H]- 230.98459 142.7
[M]+ 210.00937 143.4
[M]- 210.01047 143.4
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

patents stripe