CID 135434176

1-[4-(4-bromophenyl)-5-cyano-6-hydroxy-pyrimidin-2-yl]-3-(3-fluorophenyl)urea

Structural Information

Molecular Formula
C18H11BrFN5O2
SMILES
C1=CC(=CC(=C1)F)NC(=O)NC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H11BrFN5O2/c19-11-6-4-10(5-7-11)15-14(9-21)16(26)24-17(23-15)25-18(27)22-13-3-1-2-12(20)8-13/h1-8H,(H3,22,23,24,25,26,27)
InChIKey
CUEBCDKHRQXNFP-UHFFFAOYSA-N
Compound name
1-[4-(4-bromophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.00803 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.01531 189.4
[M+Na]+ 449.99725 201.0
[M-H]- 426.00075 192.8
[M+NH4]+ 445.04185 197.2
[M+K]+ 465.97119 185.8
[M+H-H2O]+ 410.00529 177.1
[M+HCOO]- 472.00623 205.5
[M+CH3COO]- 486.02188 197.5
[M+Na-2H]- 447.98270 192.2
[M]+ 427.00748 197.6
[M]- 427.00858 197.6
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.