CID 13268

Fluorodopan

Structural Information

Molecular Formula
C9H13ClFN3O2
SMILES
CC1=C(C(=O)NC(=O)N1)N(CCF)CCCl
InChI
InChI=1S/C9H13ClFN3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)
InChIKey
ODACNRQBNVVGAI-UHFFFAOYSA-N
Compound name
5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1347
Patents

249.06804 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07532 149.4
[M+Na]+ 272.05726 159.2
[M-H]- 248.06076 148.1
[M+NH4]+ 267.10186 164.3
[M+K]+ 288.03120 154.0
[M+H-H2O]+ 232.06530 141.9
[M+HCOO]- 294.06624 165.0
[M+CH3COO]- 308.08189 192.4
[M+Na-2H]- 270.04271 153.1
[M]+ 249.06749 150.4
[M]- 249.06859 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe