CID 5276671

Chembl191010

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCOC(=O)CCC1=CC=C(C=C1)CN2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C17H20N2O4/c1-3-23-15(20)9-8-13-4-6-14(7-5-13)11-19-10-12(2)16(21)18-17(19)22/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,21,22)
InChIKey
VXMNBIKLGAKBQX-UHFFFAOYSA-N
Compound name
ethyl 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

316.1423 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 172.6
[M+Na]+ 339.13152 181.4
[M-H]- 315.13502 175.8
[M+NH4]+ 334.17612 183.9
[M+K]+ 355.10546 176.6
[M+H-H2O]+ 299.13956 163.4
[M+HCOO]- 361.14050 192.1
[M+CH3COO]- 375.15615 204.9
[M+Na-2H]- 337.11697 174.7
[M]+ 316.14175 176.3
[M]- 316.14285 176.3
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

patents stripe