CID 49768570

4-(4-(1,6-dibromonaphthalen-2-yloxy)-6-methylpyrimidin-2-ylamino)benzonitrile

Structural Information

Molecular Formula
C22H14Br2N4O
SMILES
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)C#N)OC3=C(C4=C(C=C3)C(=CC=C4)Br)Br
InChI
InChI=1S/C22H14Br2N4O/c1-13-11-20(28-22(26-13)27-15-7-5-14(12-25)6-8-15)29-19-10-9-16-17(21(19)24)3-2-4-18(16)23/h2-11H,1H3,(H,26,27,28)
InChIKey
YDKJSGKCKHMKQI-UHFFFAOYSA-N
Compound name
4-[[4-(1,5-dibromonaphthalen-2-yl)oxy-6-methylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.95343 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.96071 183.4
[M+Na]+ 530.94265 194.6
[M-H]- 506.94615 188.3
[M+NH4]+ 525.98725 192.0
[M+K]+ 546.91659 176.9
[M+H-H2O]+ 490.95069 181.7
[M+HCOO]- 552.95163 197.3
[M+CH3COO]- 566.96728 192.0
[M+Na-2H]- 528.92810 187.9
[M]+ 507.95288 209.9
[M]- 507.95398 209.9
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

No patent data available for this compound.