CID 490025

Schembl13886905

Structural Information

Molecular Formula
C19H15ClF3N3O2
SMILES
CCOC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Cl)C3=C(C=C(C=N3)F)F)C
InChI
InChI=1S/C19H15ClF3N3O2/c1-3-28-19(27)15-9(2)25-18(17-14(23)7-11(22)8-24-17)26-16(15)12-5-4-10(21)6-13(12)20/h4-8,16H,3H2,1-2H3,(H,25,26)
InChIKey
LRIKQCNYHIAWQD-UHFFFAOYSA-N
Compound name
ethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

409.08047 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.08775 192.5
[M+Na]+ 432.06969 203.8
[M-H]- 408.07319 193.7
[M+NH4]+ 427.11429 199.6
[M+K]+ 448.04363 195.0
[M+H-H2O]+ 392.07773 179.3
[M+HCOO]- 454.07867 201.0
[M+CH3COO]- 468.09432 222.3
[M+Na-2H]- 430.05514 190.4
[M]+ 409.07992 192.2
[M]- 409.08102 192.2
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

patents stripe