CID 486369

4-[[4-amino-6-(4-bromo-2,6-dimethyl-phenoxy)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C19H16BrN5O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)Br
InChI
InChI=1S/C19H16BrN5O/c1-11-7-14(20)8-12(2)18(11)26-17-9-16(22)24-19(25-17)23-15-5-3-13(10-21)4-6-15/h3-9H,1-2H3,(H3,22,23,24,25)
InChIKey
XNLLWGWIMVXYNA-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-bromo-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.05383 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06111 187.6
[M+Na]+ 432.04305 200.0
[M-H]- 408.04655 193.1
[M+NH4]+ 427.08765 197.0
[M+K]+ 448.01699 185.4
[M+H-H2O]+ 392.05109 176.0
[M+HCOO]- 454.05203 205.6
[M+CH3COO]- 468.06768 196.9
[M+Na-2H]- 430.02850 190.6
[M]+ 409.05328 198.8
[M]- 409.05438 198.8
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.