CID 5276670

Chembl363794

Structural Information

Molecular Formula
C15H14N2O4
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)/C=C/C(=O)O
InChI
InChI=1S/C15H14N2O4/c1-10-8-17(15(21)16-14(10)20)9-12-4-2-11(3-5-12)6-7-13(18)19/h2-8H,9H2,1H3,(H,18,19)(H,16,20,21)/b7-6+
InChIKey
WYCDJQHQOSRMAL-VOTSOKGWSA-N
Compound name
(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

286.09537 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10265 163.1
[M+Na]+ 309.08459 172.6
[M-H]- 285.08809 165.3
[M+NH4]+ 304.12919 174.8
[M+K]+ 325.05853 166.8
[M+H-H2O]+ 269.09263 154.6
[M+HCOO]- 331.09357 181.9
[M+CH3COO]- 345.10922 195.9
[M+Na-2H]- 307.07004 165.7
[M]+ 286.09482 163.6
[M]- 286.09592 163.6
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