CID 356667

Nsc613493

Structural Information

Molecular Formula
C18H20FN3O5
SMILES
CC1=C(C(=O)C(=C(C1=O)C)NC)C(C)(C)CC(=O)N2C=C(C(=O)NC2=O)F
InChI
InChI=1S/C18H20FN3O5/c1-8-12(15(25)13(20-5)9(2)14(8)24)18(3,4)6-11(23)22-7-10(19)16(26)21-17(22)27/h7,20H,6H2,1-5H3,(H,21,26,27)
InChIKey
KXBBUWSRRKIONB-UHFFFAOYSA-N
Compound name
1-[3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1387 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14598 185.0
[M+Na]+ 400.12792 195.6
[M-H]- 376.13142 188.1
[M+NH4]+ 395.17252 194.3
[M+K]+ 416.10186 191.0
[M+H-H2O]+ 360.13596 176.1
[M+HCOO]- 422.13690 201.4
[M+CH3COO]- 436.15255 223.0
[M+Na-2H]- 398.11337 184.0
[M]+ 377.13815 187.1
[M]- 377.13925 187.1
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.