CID 505464

3,5-dibromo-4-[2-(4-cyanoanilino)-6-(methoxymethyl)pyrimidin-4-yl]oxy-benzonitrile

Structural Information

Molecular Formula
C20H13Br2N5O2
SMILES
COCC1=CC(=NC(=N1)NC2=CC=C(C=C2)C#N)OC3=C(C=C(C=C3Br)C#N)Br
InChI
InChI=1S/C20H13Br2N5O2/c1-28-11-15-8-18(29-19-16(21)6-13(10-24)7-17(19)22)27-20(26-15)25-14-4-2-12(9-23)3-5-14/h2-8H,11H2,1H3,(H,25,26,27)
InChIKey
AZDTYONPRITIJD-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-[2-(4-cyanoanilino)-6-(methoxymethyl)pyrimidin-4-yl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.9436 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.95088 168.2
[M+Na]+ 535.93282 178.4
[M-H]- 511.93632 169.2
[M+NH4]+ 530.97742 173.5
[M+K]+ 551.90676 164.1
[M+H-H2O]+ 495.94086 161.4
[M+HCOO]- 557.94180 180.4
[M+CH3COO]- 571.95745 173.8
[M+Na-2H]- 533.91827 170.0
[M]+ 512.94305 184.1
[M]- 512.94415 184.1
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.