CID 488732

Schembl1182491

Structural Information

Molecular Formula
C26H27Cl2N5O
SMILES
CCCCCCCC(=O)NC1=NC(=NC(=C1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C26H27Cl2N5O/c1-2-3-4-5-6-10-25(34)32-24-16-20(15-21-22(27)8-7-9-23(21)28)31-26(33-24)30-19-13-11-18(17-29)12-14-19/h7-9,11-14,16H,2-6,10,15H2,1H3,(H2,30,31,32,33,34)
InChIKey
XBOAZSPHLWVNAT-UHFFFAOYSA-N
Compound name
N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

495.15927 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.16655 220.5
[M+Na]+ 518.14849 228.7
[M-H]- 494.15199 223.3
[M+NH4]+ 513.19309 224.5
[M+K]+ 534.12243 218.1
[M+H-H2O]+ 478.15653 202.9
[M+HCOO]- 540.15747 227.9
[M+CH3COO]- 554.17312 249.5
[M+Na-2H]- 516.13394 219.0
[M]+ 495.15872 219.9
[M]- 495.15982 219.9
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.