CID 3049358

5-pyrimidineacetic acid, 6-chloro-2-(4-methoxybenzyl)-4-methyl-, ethyl ester

Structural Information

Molecular Formula
C17H19ClN2O3
SMILES
CCOC(=O)CC1=C(N=C(N=C1Cl)CC2=CC=C(C=C2)OC)C
InChI
InChI=1S/C17H19ClN2O3/c1-4-23-16(21)10-14-11(2)19-15(20-17(14)18)9-12-5-7-13(22-3)8-6-12/h5-8H,4,9-10H2,1-3H3
InChIKey
WKAGIFXDICTIGG-UHFFFAOYSA-N
Compound name
ethyl 2-[4-chloro-2-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.10843 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.115706 175.9
[M+Na]+ 357.097648 185.4
[M-H]- 333.101154 180.2
[M+NH4]+ 352.142253 188.3
[M+K]+ 373.071588 180.5
[M+H-H2O]+ 317.105690 166.9
[M+HCOO]- 379.106631 191.8
[M+CH3COO]- 393.122281 210.1
[M+Na-2H]- 355.083096 178.0
[M]+ 334.10788142 183.6
[M]- 334.10897858 183.6
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.