CID 3050975

1-(3-chloro-4-propoxybenzyl)-5-fluorouracil

Structural Information

Molecular Formula
C14H14ClFN2O3
SMILES
CCCOC1=C(C=C(C=C1)CN2C=C(C(=O)NC2=O)F)Cl
InChI
InChI=1S/C14H14ClFN2O3/c1-2-5-21-12-4-3-9(6-10(12)15)7-18-8-11(16)13(19)17-14(18)20/h3-4,6,8H,2,5,7H2,1H3,(H,17,19,20)
InChIKey
OEBLWTGMWONJHP-UHFFFAOYSA-N
Compound name
1-[(3-chloro-4-propoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0677 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07498 165.0
[M+Na]+ 335.05692 176.9
[M-H]- 311.06042 167.2
[M+NH4]+ 330.10152 177.8
[M+K]+ 351.03086 170.1
[M+H-H2O]+ 295.06496 156.1
[M+HCOO]- 357.06590 180.4
[M+CH3COO]- 371.08155 201.9
[M+Na-2H]- 333.04237 168.0
[M]+ 312.06715 169.1
[M]- 312.06825 169.1
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.