CID 6451139

Pyrimidifen

Structural Information

Molecular Formula
C20H28ClN3O2
SMILES
CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl
InChI
InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKey
ITKAIUGKVKDENI-UHFFFAOYSA-N
Compound name
5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

22920
Patents

377.187 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19428 193.1
[M+Na]+ 400.17622 201.2
[M-H]- 376.17972 196.8
[M+NH4]+ 395.22082 203.7
[M+K]+ 416.15016 195.0
[M+H-H2O]+ 360.18426 183.2
[M+HCOO]- 422.18520 209.4
[M+CH3COO]- 436.20085 223.6
[M+Na-2H]- 398.16167 194.2
[M]+ 377.18645 201.3
[M]- 377.18755 201.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe