CID 5276669

Chembl365266

Structural Information

Molecular Formula
C17H18N2O4
SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)CN2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C17H18N2O4/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/h4-10H,3,11H2,1-2H3,(H,18,21,22)/b9-8+
InChIKey
VNUSEMHXHVHVJS-CMDGGOBGSA-N
Compound name
ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

314.12665 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 171.6
[M+Na]+ 337.11587 180.7
[M-H]- 313.11937 174.8
[M+NH4]+ 332.16047 183.0
[M+K]+ 353.08981 175.4
[M+H-H2O]+ 297.12391 162.5
[M+HCOO]- 359.12485 191.3
[M+CH3COO]- 373.14050 203.5
[M+Na-2H]- 335.10132 173.7
[M]+ 314.12610 174.5
[M]- 314.12720 174.5
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