CID 3049359

Brn 0935127

Structural Information

Molecular Formula
C18H21ClN2O3
SMILES
CCOC1=CC=C(C=C1)CC2=NC(=C(C(=N2)Cl)CC(=O)OCC)C
InChI
InChI=1S/C18H21ClN2O3/c1-4-23-14-8-6-13(7-9-14)10-16-20-12(3)15(18(19)21-16)11-17(22)24-5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKey
NUSFOOHMLMZIIG-UHFFFAOYSA-N
Compound name
ethyl 2-[4-chloro-2-[(4-ethoxyphenyl)methyl]-6-methylpyrimidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.12408 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13136 181.6
[M+Na]+ 371.11330 196.8
[M+NH4]+ 366.15790 188.0
[M+K]+ 387.08724 188.8
[M-H]- 347.11680 184.2
[M+Na-2H]- 369.09875 188.6
[M]+ 348.12353 184.8
[M]- 348.12463 184.8
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.