CID 488786

Schembl1181531

Structural Information

Molecular Formula
C17H9Br2Cl2N5
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C(=C(C=C3Cl)Br)Cl)Br
InChI
InChI=1S/C17H9Br2Cl2N5/c18-11-7-12(20)16(14(19)15(11)21)25-13-5-6-23-17(26-13)24-10-3-1-9(8-22)2-4-10/h1-7H,(H2,23,24,25,26)
InChIKey
GNDYJAJPUZTPCW-UHFFFAOYSA-N
Compound name
4-[[4-(2,4-dibromo-3,6-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

510.86017 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.86745 175.6
[M+Na]+ 533.84939 188.8
[M-H]- 509.85289 179.9
[M+NH4]+ 528.89399 184.9
[M+K]+ 549.82333 169.1
[M+H-H2O]+ 493.85743 174.3
[M+HCOO]- 555.85837 184.8
[M+CH3COO]- 569.87402 184.7
[M+Na-2H]- 531.83484 179.8
[M]+ 510.85962 202.8
[M]- 510.86072 202.8
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