CID 3048040

63874-69-1

Structural Information

Molecular Formula
C15H16N2O4
SMILES
CC(C)COC1=CC=CC=C1C2=NC=C(C(=O)N2)C(=O)O
InChI
InChI=1S/C15H16N2O4/c1-9(2)8-21-12-6-4-3-5-10(12)13-16-7-11(15(19)20)14(18)17-13/h3-7,9H,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKey
YDTMUZAZQWCJGY-UHFFFAOYSA-N
Compound name
2-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

288.111 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.118276 164.5
[M+Na]+ 311.100218 172.1
[M-H]- 287.103724 166.3
[M+NH4]+ 306.144823 175.8
[M+K]+ 327.074158 168.1
[M+H-H2O]+ 271.108260 155.8
[M+HCOO]- 333.109201 182.0
[M+CH3COO]- 347.124851 197.6
[M+Na-2H]- 309.085666 166.8
[M]+ 288.11045142 165.5
[M]- 288.11154858 165.5
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