CID 9929821

Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate

Structural Information

Molecular Formula
C17H20FN3O4S
SMILES
CC(C)C1=NC(=NC(=C1C(=O)OC)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI
InChI=1S/C17H20FN3O4S/c1-10(2)14-13(16(22)25-4)15(11-6-8-12(18)9-7-11)20-17(19-14)21(3)26(5,23)24/h6-10H,1-5H3
InChIKey
BYVHIGJQQZGFPU-UHFFFAOYSA-N
Compound name
methyl 4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

100
Patents

381.11584 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12312 185.0
[M+Na]+ 404.10506 193.1
[M-H]- 380.10856 189.8
[M+NH4]+ 399.14966 195.0
[M+K]+ 420.07900 190.2
[M+H-H2O]+ 364.11310 175.1
[M+HCOO]- 426.11404 198.7
[M+CH3COO]- 440.12969 223.1
[M+Na-2H]- 402.09051 184.7
[M]+ 381.11529 191.0
[M]- 381.11639 191.0
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