CID 3049361

Brn 0936581

Structural Information

Molecular Formula
C19H23ClN2O3
SMILES
CCOC(=O)CC1=C(N=C(N=C1Cl)CC2=CC=C(C=C2)OC(C)C)C
InChI
InChI=1S/C19H23ClN2O3/c1-5-24-18(23)11-16-13(4)21-17(22-19(16)20)10-14-6-8-15(9-7-14)25-12(2)3/h6-9,12H,5,10-11H2,1-4H3
InChIKey
AAWDUMFQKQNCOD-UHFFFAOYSA-N
Compound name
ethyl 2-[4-chloro-6-methyl-2-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1397 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14698 184.3
[M+Na]+ 385.12892 192.6
[M-H]- 361.13242 188.3
[M+NH4]+ 380.17352 195.4
[M+K]+ 401.10286 187.8
[M+H-H2O]+ 345.13696 175.1
[M+HCOO]- 407.13790 198.5
[M+CH3COO]- 421.15355 216.8
[M+Na-2H]- 383.11437 184.3
[M]+ 362.13915 192.1
[M]- 362.14025 192.1
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.