CID 488794

Schembl1182134

Structural Information

Molecular Formula
C21H19Br2N5
SMILES
CCCC1=CC(=C(C(=C1)Br)NC2=NC(=NC=C2C)NC3=CC=C(C=C3)C#N)Br
InChI
InChI=1S/C21H19Br2N5/c1-3-4-15-9-17(22)19(18(23)10-15)27-20-13(2)12-25-21(28-20)26-16-7-5-14(11-24)6-8-16/h5-10,12H,3-4H2,1-2H3,(H2,25,26,27,28)
InChIKey
VTRDOEBYNRKPFH-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dibromo-4-propylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

499.00073 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.00801 179.6
[M+Na]+ 521.98995 189.7
[M-H]- 497.99345 183.9
[M+NH4]+ 517.03455 187.9
[M+K]+ 537.96389 171.5
[M+H-H2O]+ 481.99799 176.9
[M+HCOO]- 543.99893 194.6
[M+CH3COO]- 558.01458 188.1
[M+Na-2H]- 519.97540 183.0
[M]+ 499.00018 205.5
[M]- 499.00128 205.5
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

patents stripe