CID 486374

4-({4-amino-6-[(2,4-dibromo-6-fluorophenyl)amino]pyrimidin-2-yl}amino)benzenecarbonitrile

Structural Information

Molecular Formula
C17H11Br2FN6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=CC(=N2)NC3=C(C=C(C=C3Br)Br)F)N
InChI
InChI=1S/C17H11Br2FN6/c18-10-5-12(19)16(13(20)6-10)25-15-7-14(22)24-17(26-15)23-11-3-1-9(8-21)2-4-11/h1-7H,(H4,22,23,24,25,26)
InChIKey
VCOVUFSMRHEICG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4-dibromo-6-fluoroanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.9396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.94688 173.4
[M+Na]+ 498.92882 183.6
[M-H]- 474.93232 176.6
[M+NH4]+ 493.97342 181.5
[M+K]+ 514.90276 165.4
[M+H-H2O]+ 458.93686 169.6
[M+HCOO]- 520.93780 188.6
[M+CH3COO]- 534.95345 181.7
[M+Na-2H]- 496.91427 177.1
[M]+ 475.93905 196.2
[M]- 475.94015 196.2
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.