CID 3049360

Brn 0936656

Structural Information

Molecular Formula
C19H23ClN2O3
SMILES
CCCOC1=CC=C(C=C1)CC2=NC(=C(C(=N2)Cl)CC(=O)OCC)C
InChI
InChI=1S/C19H23ClN2O3/c1-4-10-25-15-8-6-14(7-9-15)11-17-21-13(3)16(19(20)22-17)12-18(23)24-5-2/h6-9H,4-5,10-12H2,1-3H3
InChIKey
BKDDXNFGEGDJRH-UHFFFAOYSA-N
Compound name
ethyl 2-[4-chloro-6-methyl-2-[(4-propoxyphenyl)methyl]pyrimidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1397 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14698 185.1
[M+Na]+ 385.12892 193.7
[M-H]- 361.13242 188.9
[M+NH4]+ 380.17352 196.3
[M+K]+ 401.10286 188.3
[M+H-H2O]+ 345.13696 175.7
[M+HCOO]- 407.13790 200.2
[M+CH3COO]- 421.15355 215.9
[M+Na-2H]- 383.11437 186.1
[M]+ 362.13915 193.4
[M]- 362.14025 193.4
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.