CID 488773

4-[[4-(2,6-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C17H11Cl2N5
SMILES
C1=CC(=C(C(=C1)Cl)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H11Cl2N5/c18-13-2-1-3-14(19)16(13)23-15-8-9-21-17(24-15)22-12-6-4-11(10-20)5-7-12/h1-9H,(H2,21,22,23,24)
InChIKey
MMUQADMYINPMMY-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.03915 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04643 183.8
[M+Na]+ 378.02837 195.1
[M-H]- 354.03187 187.4
[M+NH4]+ 373.07297 192.8
[M+K]+ 394.00231 185.2
[M+H-H2O]+ 338.03641 167.6
[M+HCOO]- 400.03735 194.4
[M+CH3COO]- 414.05300 191.7
[M+Na-2H]- 376.01382 187.9
[M]+ 355.03860 180.1
[M]- 355.03970 180.1
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.