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]+ 295.16524 168.2
[M+Na]+ 317.14718 176.6
[M-H]- 293.15068 168.1
[M+NH4]+ 312.19178 181.0
[M+K]+ 333.12112 172.9
[M+H-H2O]+ 277.15522 161.1
[M+HCOO]- 339.15616 185.7
[M+CH3COO]- 353.17181 199.9
[M+Na-2H]- 315.13263 170.5
[M]+ 294.15741 172.2
[M]- 294.15851 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.