CID 489292

1(4h)-pyrimidineacetic acid, 4-(2-chlorophenyl)-5-(methoxycarbonyl)-6-methyl-2-(2-pyridinyl)-

Structural Information

Molecular Formula
C20H18ClN3O4
SMILES
CC1=C(C(N=C(N1CC(=O)O)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C20H18ClN3O4/c1-12-17(20(27)28-2)18(13-7-3-4-8-14(13)21)23-19(24(12)11-16(25)26)15-9-5-6-10-22-15/h3-10,18H,11H2,1-2H3,(H,25,26)
InChIKey
VUWSNZBHOTYBNP-UHFFFAOYSA-N
Compound name
2-[4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-2-pyridin-2-yl-4H-pyrimidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09857 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10585 191.0
[M+Na]+ 422.08779 199.4
[M-H]- 398.09129 195.8
[M+NH4]+ 417.13239 197.8
[M+K]+ 438.06173 193.4
[M+H-H2O]+ 382.09583 180.2
[M+HCOO]- 444.09677 202.1
[M+CH3COO]- 458.11242 219.4
[M+Na-2H]- 420.07324 191.0
[M]+ 399.09802 194.8
[M]- 399.09912 194.8
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.