CID 3051579

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

Structural Information

Molecular Formula
C15H16ClFN2O3
SMILES
CCCCOC1=C(C=C(C=C1)CN2C=C(C(=O)NC2=O)F)Cl
InChI
InChI=1S/C15H16ClFN2O3/c1-2-3-6-22-13-5-4-10(7-11(13)16)8-19-9-12(17)14(20)18-15(19)21/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,20,21)
InChIKey
BBERNCTZQYWDPI-UHFFFAOYSA-N
Compound name
1-[(4-butoxy-3-chlorophenyl)methyl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.08334 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09062 169.6
[M+Na]+ 349.07256 181.0
[M-H]- 325.07606 171.6
[M+NH4]+ 344.11716 181.8
[M+K]+ 365.04650 174.0
[M+H-H2O]+ 309.08060 160.4
[M+HCOO]- 371.08154 184.6
[M+CH3COO]- 385.09719 204.8
[M+Na-2H]- 347.05801 172.0
[M]+ 326.08279 174.0
[M]- 326.08389 174.0
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.