CID 135432452

64677-97-0

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CC1=C(C(=O)NC(=N1)CC2=CC=C(C=C2)OC(C)C)CC(=O)O
InChI
InChI=1S/C17H20N2O4/c1-10(2)23-13-6-4-12(5-7-13)8-15-18-11(3)14(9-16(20)21)17(22)19-15/h4-7,10H,8-9H2,1-3H3,(H,20,21)(H,18,19,22)
InChIKey
MNWQJOVYEDHBNE-UHFFFAOYSA-N
Compound name
2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

316.1423 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 173.4
[M+Na]+ 339.13152 181.0
[M-H]- 315.13502 175.2
[M+NH4]+ 334.17612 183.8
[M+K]+ 355.10546 176.7
[M+H-H2O]+ 299.13956 164.6
[M+HCOO]- 361.14050 190.2
[M+CH3COO]- 375.15615 204.8
[M+Na-2H]- 337.11697 173.9
[M]+ 316.14175 175.4
[M]- 316.14285 175.4
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

No patent data available for this compound.