CID 488725

Schembl1182490

Structural Information

Molecular Formula
C21H19Cl2N5O2
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCC(CO)O)Cl
InChI
InChI=1S/C21H19Cl2N5O2/c22-18-2-1-3-19(23)17(18)8-15-9-20(25-11-16(30)12-29)28-21(27-15)26-14-6-4-13(10-24)5-7-14/h1-7,9,16,29-30H,8,11-12H2,(H2,25,26,27,28)
InChIKey
XWFCWDNKPFSFRQ-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(2,3-dihydroxypropylamino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

443.09158 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.098856 203.3
[M+Na]+ 466.080798 212.2
[M-H]- 442.084304 204.8
[M+NH4]+ 461.125403 208.1
[M+K]+ 482.054738 202.9
[M+H-H2O]+ 426.088840 187.5
[M+HCOO]- 488.089781 209.8
[M+CH3COO]- 502.105431 208.6
[M+Na-2H]- 464.066246 203.7
[M]+ 443.09103142 200.1
[M]- 443.09212858 200.1
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

patents stripe