CID 6477692

4-(thymin-1-yl)but-2-enyl-3,3-dimethyl butyrate

Structural Information

Molecular Formula
C15H22N2O4
SMILES
CC1=CN(C(=O)NC1=O)C/C=C/COC(=O)CC(C)(C)C
InChI
InChI=1S/C15H22N2O4/c1-11-10-17(14(20)16-13(11)19)7-5-6-8-21-12(18)9-15(2,3)4/h5-6,10H,7-9H2,1-4H3,(H,16,19,20)/b6-5+
InChIKey
RHDOIAROVAHUQJ-AATRIKPKSA-N
Compound name
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.15796 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.165236 168.2
[M+Na]+ 317.147178 176.6
[M-H]- 293.150684 168.1
[M+NH4]+ 312.191783 181.0
[M+K]+ 333.121118 172.9
[M+H-H2O]+ 277.155220 161.1
[M+HCOO]- 339.156161 185.7
[M+CH3COO]- 353.171811 199.9
[M+Na-2H]- 315.132626 170.5
[M]+ 294.15741142 172.2
[M]- 294.15850858 172.2
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.