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]+ 317.149576 173.4
[M+Na]+ 339.131518 181.0
[M-H]- 315.135024 175.2
[M+NH4]+ 334.176123 183.8
[M+K]+ 355.105458 176.7
[M+H-H2O]+ 299.139560 164.6
[M+HCOO]- 361.140501 190.2
[M+CH3COO]- 375.156151 204.8
[M+Na-2H]- 337.116966 173.9
[M]+ 316.14175142 175.4
[M]- 316.14284858 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.