CID 488733

N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]dodecanamide

Structural Information

Molecular Formula
C30H35Cl2N5O
SMILES
CCCCCCCCCCCC(=O)NC1=NC(=NC(=C1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C30H35Cl2N5O/c1-2-3-4-5-6-7-8-9-10-14-29(38)36-28-20-24(19-25-26(31)12-11-13-27(25)32)35-30(37-28)34-23-17-15-22(21-33)16-18-23/h11-13,15-18,20H,2-10,14,19H2,1H3,(H2,34,35,36,37,38)
InChIKey
FYCFCTWNBLZALG-UHFFFAOYSA-N
Compound name
N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.22186 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.22914 234.3
[M+Na]+ 574.21108 240.9
[M-H]- 550.21458 236.4
[M+NH4]+ 569.25568 236.3
[M+K]+ 590.18502 229.7
[M+H-H2O]+ 534.21912 216.0
[M+HCOO]- 596.22006 240.6
[M+CH3COO]- 610.23571 259.5
[M+Na-2H]- 572.19653 231.1
[M]+ 551.22131 234.9
[M]- 551.22241 234.9
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.