CID 488719

Schembl1181877

Structural Information

Molecular Formula
C21H19Cl2N5O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCCO)Cl
InChI
InChI=1S/C21H19Cl2N5O/c22-18-3-1-4-19(23)17(18)11-16-12-20(25-9-2-10-29)28-21(27-16)26-15-7-5-14(13-24)6-8-15/h1,3-8,12,29H,2,9-11H2,(H2,25,26,27,28)
InChIKey
SWUCAIPJSDZLTL-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(3-hydroxypropylamino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

427.09668 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.10396 201.2
[M+Na]+ 450.08590 211.0
[M-H]- 426.08940 203.5
[M+NH4]+ 445.13050 207.2
[M+K]+ 466.05984 200.8
[M+H-H2O]+ 410.09394 184.8
[M+HCOO]- 472.09488 209.5
[M+CH3COO]- 486.11053 207.2
[M+Na-2H]- 448.07135 202.6
[M]+ 427.09613 198.7
[M]- 427.09723 198.7
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.