CID 505467

Schembl5343349

Structural Information

Molecular Formula
C19H10Br3N5O2
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=C(C(=N2)OC3=C(C=C(C=C3Br)C#N)Br)Br)CO
InChI
InChI=1S/C19H10Br3N5O2/c20-13-5-11(8-24)6-14(21)17(13)29-18-16(22)15(9-28)26-19(27-18)25-12-3-1-10(7-23)2-4-12/h1-6,28H,9H2,(H,25,26,27)
InChIKey
PTLOXQXTFXMUAZ-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-[5-bromo-2-(4-cyanoanilino)-6-(hydroxymethyl)pyrimidin-4-yl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

576.83844 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.84572 145.1
[M+Na]+ 599.82766 152.6
[M-H]- 575.83116 144.1
[M+NH4]+ 594.87226 149.3
[M+K]+ 615.80160 139.5
[M+H-H2O]+ 559.83570 146.4
[M+HCOO]- 621.83664 155.1
[M+CH3COO]- 635.85229 150.1
[M+Na-2H]- 597.81311 147.3
[M]+ 576.83789 166.5
[M]- 576.83899 166.5
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.