CID 488754

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

Structural Information

Molecular Formula
C20H17Cl2N5O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NCCO)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C20H17Cl2N5O/c21-17-2-1-3-18(22)16(17)10-15-11-19(27-20(26-15)24-8-9-28)25-14-6-4-13(12-23)5-7-14/h1-7,11,28H,8-10H2,(H2,24,25,26,27)
InChIKey
HDKGESSCKBWIDR-UHFFFAOYSA-N
Compound name
4-[[6-[(2,6-dichlorophenyl)methyl]-2-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.08102 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08830 197.6
[M+Na]+ 436.07024 207.9
[M-H]- 412.07374 200.1
[M+NH4]+ 431.11484 204.2
[M+K]+ 452.04418 197.8
[M+H-H2O]+ 396.07828 181.4
[M+HCOO]- 458.07922 206.3
[M+CH3COO]- 472.09487 204.0
[M+Na-2H]- 434.05569 199.5
[M]+ 413.08047 194.9
[M]- 413.08157 194.9
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.