CID 488757

4-[[6-[(2,6-dichlorophenyl)methyl]-2-(4-hydroxybutylamino)pyrimidin-4-yl]amino]benzonitrile

Structural Information

Molecular Formula
C22H21Cl2N5O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NCCCCO)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C22H21Cl2N5O/c23-19-4-3-5-20(24)18(19)12-17-13-21(27-16-8-6-15(14-25)7-9-16)29-22(28-17)26-10-1-2-11-30/h3-9,13,30H,1-2,10-12H2,(H2,26,27,28,29)
InChIKey
NRFMYBWTNGGDEI-UHFFFAOYSA-N
Compound name
4-[[6-[(2,6-dichlorophenyl)methyl]-2-(4-hydroxybutylamino)pyrimidin-4-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.1123 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11958 204.7
[M+Na]+ 464.10152 214.1
[M-H]- 440.10502 206.9
[M+NH4]+ 459.14612 210.2
[M+K]+ 480.07546 203.7
[M+H-H2O]+ 424.10956 188.1
[M+HCOO]- 486.11050 212.7
[M+CH3COO]- 500.12615 210.3
[M+Na-2H]- 462.08697 205.7
[M]+ 441.11175 202.5
[M]- 441.11285 202.5
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.