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]+ 311.105996 167.7
[M+Na]+ 333.087938 180.2
[M-H]- 309.091444 170.0
[M+NH4]+ 328.132543 183.8
[M+K]+ 349.061878 175.4
[M+H-H2O]+ 293.095980 161.7
[M+HCOO]- 355.096921 183.5
[M+CH3COO]- 369.112571 204.1
[M+Na-2H]- 331.073386 166.5
[M]+ 310.09817142 177.2
[M]- 310.09926858 177.2
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.