CID 488737

Schembl1182510

Structural Information

Molecular Formula
C22H19Cl2N5O
SMILES
CCCC(=O)NC1=NC(=NC(=C1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H19Cl2N5O/c1-2-4-21(30)28-20-12-16(11-17-18(23)5-3-6-19(17)24)27-22(29-20)26-15-9-7-14(13-25)8-10-15/h3,5-10,12H,2,4,11H2,1H3,(H2,26,27,28,29,30)
InChIKey
RZBDMEVOJUGHNU-UHFFFAOYSA-N
Compound name
N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

439.09668 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.10396 206.3
[M+Na]+ 462.08590 216.2
[M-H]- 438.08940 209.8
[M+NH4]+ 457.13050 212.4
[M+K]+ 478.05984 206.3
[M+H-H2O]+ 422.09394 189.5
[M+HCOO]- 484.09488 214.9
[M+CH3COO]- 498.11053 212.3
[M+Na-2H]- 460.07135 206.5
[M]+ 439.09613 204.5
[M]- 439.09723 204.5
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