CID 3078436

121112-78-5

Structural Information

Molecular Formula
C18H22F2N2O4
SMILES
CCCCCOC(=O)C1=C(NC(=O)NC1C2=CC=CC=C2OC(F)F)C
InChI
InChI=1S/C18H22F2N2O4/c1-3-4-7-10-25-16(23)14-11(2)21-18(24)22-15(14)12-8-5-6-9-13(12)26-17(19)20/h5-6,8-9,15,17H,3-4,7,10H2,1-2H3,(H2,21,22,24)
InChIKey
KQAGKWAFHFUPNJ-UHFFFAOYSA-N
Compound name
pentyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.15475 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16203 186.0
[M+Na]+ 391.14397 191.3
[M-H]- 367.14747 184.0
[M+NH4]+ 386.18857 194.0
[M+K]+ 407.11791 186.2
[M+H-H2O]+ 351.15201 175.0
[M+HCOO]- 413.15295 197.4
[M+CH3COO]- 427.16860 213.1
[M+Na-2H]- 389.12942 182.8
[M]+ 368.15420 183.3
[M]- 368.15530 183.3
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.