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]+ 289.11828 164.5
[M+Na]+ 311.10022 172.1
[M-H]- 287.10372 166.3
[M+NH4]+ 306.14482 175.8
[M+K]+ 327.07416 168.1
[M+H-H2O]+ 271.10826 155.8
[M+HCOO]- 333.10920 182.0
[M+CH3COO]- 347.12485 197.6
[M+Na-2H]- 309.08567 166.8
[M]+ 288.11045 165.5
[M]- 288.11155 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.