CID 488734

3-cyano-n-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]propanamide

Structural Information

Molecular Formula
C22H16Cl2N6O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)NC(=O)CCC#N)Cl
InChI
InChI=1S/C22H16Cl2N6O/c23-18-3-1-4-19(24)17(18)11-16-12-20(29-21(31)5-2-10-25)30-22(28-16)27-15-8-6-14(13-26)7-9-15/h1,3-4,6-9,12H,2,5,11H2,(H2,27,28,29,30,31)
InChIKey
BZEGLHGULQYTKF-UHFFFAOYSA-N
Compound name
3-cyano-N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.07626 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08354 203.5
[M+Na]+ 473.06548 213.0
[M-H]- 449.06898 205.2
[M+NH4]+ 468.11008 207.1
[M+K]+ 489.03942 204.0
[M+H-H2O]+ 433.07352 185.1
[M+HCOO]- 495.07446 207.4
[M+CH3COO]- 509.09011 206.3
[M+Na-2H]- 471.05093 201.6
[M]+ 450.07571 196.9
[M]- 450.07681 196.9
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.