CID 5276658

Chembl189636

Structural Information

Molecular Formula
C15H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C15H16N2O4/c1-10-8-17(15(21)16-14(10)20)9-12-4-2-11(3-5-12)6-7-13(18)19/h2-5,8H,6-7,9H2,1H3,(H,18,19)(H,16,20,21)
InChIKey
TYIOMEAAOWXKBF-UHFFFAOYSA-N
Compound name
3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

288.111 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11828 164.0
[M+Na]+ 311.10022 173.1
[M-H]- 287.10372 166.1
[M+NH4]+ 306.14482 175.7
[M+K]+ 327.07416 168.0
[M+H-H2O]+ 271.10826 155.5
[M+HCOO]- 333.10920 182.6
[M+CH3COO]- 347.12485 197.3
[M+Na-2H]- 309.08567 166.6
[M]+ 288.11045 165.3
[M]- 288.11155 165.3
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