CID 3075769

Thieno(2,3-d)pyrimidine-1(2h)-acetic acid, 3,4-dihydro-3-butyl-5,6-dimethyl-2,4-dioxo-

Structural Information

Molecular Formula
C14H18N2O4S
SMILES
CCCCN1C(=O)C2=C(N(C1=O)CC(=O)O)SC(=C2C)C
InChI
InChI=1S/C14H18N2O4S/c1-4-5-6-15-12(19)11-8(2)9(3)21-13(11)16(14(15)20)7-10(17)18/h4-7H2,1-3H3,(H,17,18)
InChIKey
RVCWGAQMKFDRAM-UHFFFAOYSA-N
Compound name
2-(3-butyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.09872 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10600 172.9
[M+Na]+ 333.08794 185.1
[M+NH4]+ 328.13254 178.3
[M+K]+ 349.06188 179.7
[M-H]- 309.09144 171.9
[M+Na-2H]- 331.07339 174.3
[M]+ 310.09817 174.6
[M]- 310.09927 174.6
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.