CID 488780

Chembl72713

Structural Information

Molecular Formula
C17H10Cl3N5
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C17H10Cl3N5/c18-11-7-13(19)16(14(20)8-11)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
FUSXPBPIAGTAMR-UHFFFAOYSA-N
Compound name
4-[[4-(2,4,6-trichloroanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

73
Patents

389.00018 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00746 189.5
[M+Na]+ 411.98940 201.5
[M-H]- 387.99290 192.1
[M+NH4]+ 407.03400 197.7
[M+K]+ 427.96334 191.4
[M+H-H2O]+ 371.99744 174.1
[M+HCOO]- 433.99838 195.1
[M+CH3COO]- 448.01403 196.6
[M+Na-2H]- 409.97485 191.8
[M]+ 388.99963 186.7
[M]- 389.00073 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe