CID 3050974

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

Structural Information

Molecular Formula
C13H12ClFN2O3
SMILES
CCOC1=C(C=C(C=C1)CN2C=C(C(=O)NC2=O)F)Cl
InChI
InChI=1S/C13H12ClFN2O3/c1-2-20-11-4-3-8(5-9(11)14)6-17-7-10(15)12(18)16-13(17)19/h3-5,7H,2,6H2,1H3,(H,16,18,19)
InChIKey
QHZVDKABZOACPU-UHFFFAOYSA-N
Compound name
1-[(3-chloro-4-ethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.05206 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05934 160.4
[M+Na]+ 321.04128 172.7
[M-H]- 297.04478 162.9
[M+NH4]+ 316.08588 173.8
[M+K]+ 337.01522 166.2
[M+H-H2O]+ 281.04932 151.7
[M+HCOO]- 343.05026 176.2
[M+CH3COO]- 357.06591 198.9
[M+Na-2H]- 319.02673 163.9
[M]+ 298.05151 164.2
[M]- 298.05261 164.2
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

No patent data available for this compound.