CID 505465

Schembl14369719

Structural Information

Molecular Formula
C19H11Br2N5O2
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=CC(=N2)OC3=C(C=C(C=C3Br)C#N)Br)CO
InChI
InChI=1S/C19H11Br2N5O2/c20-15-5-12(9-23)6-16(21)18(15)28-17-7-14(10-27)25-19(26-17)24-13-3-1-11(8-22)2-4-13/h1-7,27H,10H2,(H,24,25,26)
InChIKey
BYUFOMGSMXWYEM-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-[2-(4-cyanoanilino)-6-(hydroxymethyl)pyrimidin-4-yl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

498.92795 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.93523 167.4
[M+Na]+ 521.91717 177.5
[M-H]- 497.92067 167.9
[M+NH4]+ 516.96177 172.7
[M+K]+ 537.89111 163.1
[M+H-H2O]+ 481.92521 160.9
[M+HCOO]- 543.92615 179.1
[M+CH3COO]- 557.94180 172.9
[M+Na-2H]- 519.90262 169.2
[M]+ 498.92740 182.3
[M]- 498.92850 182.3
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

patents stripe