CID 13268988

79333-36-1

Structural Information

Molecular Formula
C15H15Cl2N3O4
SMILES
C1=CC(=C(C=C1C(CCCC2=C(N=C(NC2=O)N)O)C(=O)O)Cl)Cl
InChI
InChI=1S/C15H15Cl2N3O4/c16-10-5-4-7(6-11(10)17)8(14(23)24)2-1-3-9-12(21)19-15(18)20-13(9)22/h4-6,8H,1-3H2,(H,23,24)(H4,18,19,20,21,22)
InChIKey
TWEKHKOAMDTORE-UHFFFAOYSA-N
Compound name
5-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-2-(3,4-dichlorophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.04398 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.05126 177.2
[M+Na]+ 394.03320 186.2
[M-H]- 370.03670 177.2
[M+NH4]+ 389.07780 186.0
[M+K]+ 410.00714 178.9
[M+H-H2O]+ 354.04124 170.7
[M+HCOO]- 416.04218 184.3
[M+CH3COO]- 430.05783 210.8
[M+Na-2H]- 392.01865 176.3
[M]+ 371.04343 179.1
[M]- 371.04453 179.1
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.