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 167.7
[M+Na]+ 333.08794 180.2
[M-H]- 309.09144 170.0
[M+NH4]+ 328.13254 183.8
[M+K]+ 349.06188 175.4
[M+H-H2O]+ 293.09598 161.7
[M+HCOO]- 355.09692 183.5
[M+CH3COO]- 369.11257 204.1
[M+Na-2H]- 331.07339 166.5
[M]+ 310.09817 177.2
[M]- 310.09927 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.