CID 488775

4-[[4-(2-bromo-6-chloro-4-fluoro-anilino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C17H10BrClFN5
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C=C(C=C3Br)F)Cl
InChI
InChI=1S/C17H10BrClFN5/c18-13-7-11(20)8-14(19)16(13)24-15-5-6-22-17(25-15)23-12-3-1-10(9-21)2-4-12/h1-8H,(H2,22,23,24,25)
InChIKey
RZHASEHOYYSIMC-UHFFFAOYSA-N
Compound name
4-[[4-(2-bromo-6-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.97922 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.98650 183.4
[M+Na]+ 439.96844 197.2
[M-H]- 415.97194 187.7
[M+NH4]+ 435.01304 193.4
[M+K]+ 455.94238 180.5
[M+H-H2O]+ 399.97648 171.9
[M+HCOO]- 461.97742 197.7
[M+CH3COO]- 475.99307 192.8
[M+Na-2H]- 437.95389 188.0
[M]+ 416.97867 194.5
[M]- 416.97977 194.5
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.