CID 6477691

4-(thymine-1-yl)but-2-enyl-2,2-dimethyl propionate

Structural Information

Molecular Formula
C14H20N2O4
SMILES
CC1=CN(C(=O)NC1=O)C/C=C/COC(=O)C(C)(C)C
InChI
InChI=1S/C14H20N2O4/c1-10-9-16(13(19)15-11(10)17)7-5-6-8-20-12(18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,17,19)/b6-5+
InChIKey
CGHDSAIDSNNGFT-AATRIKPKSA-N
Compound name
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.1423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14958 163.6
[M+Na]+ 303.13152 172.5
[M-H]- 279.13502 163.7
[M+NH4]+ 298.17612 177.0
[M+K]+ 319.10546 169.0
[M+H-H2O]+ 263.13956 156.7
[M+HCOO]- 325.14050 181.5
[M+CH3COO]- 339.15615 196.9
[M+Na-2H]- 301.11697 166.5
[M]+ 280.14175 167.3
[M]- 280.14285 167.3
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

No patent data available for this compound.