CID 3043936

Brn 0634547

Structural Information

Molecular Formula
C28H27Cl2N5O3
SMILES
CC(C)(C1=NC(=NC(=N1)NC(=O)COC2=CC=C(C=C2)Cl)NCCC3=CC=CC=C3)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H27Cl2N5O3/c1-28(2,38-23-14-10-21(30)11-15-23)25-33-26(31-17-16-19-6-4-3-5-7-19)35-27(34-25)32-24(36)18-37-22-12-8-20(29)9-13-22/h3-15H,16-18H2,1-2H3,(H2,31,32,33,34,35,36)
InChIKey
QKOYFJNLDZTGQP-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-N-[4-[2-(4-chlorophenoxy)propan-2-yl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.1491 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15638 228.8
[M+Na]+ 574.13832 233.9
[M-H]- 550.14182 235.9
[M+NH4]+ 569.18292 229.2
[M+K]+ 590.11226 226.1
[M+H-H2O]+ 534.14636 214.8
[M+HCOO]- 596.14730 236.8
[M+CH3COO]- 610.16295 250.5
[M+Na-2H]- 572.12377 232.1
[M]+ 551.14855 234.8
[M]- 551.14965 234.8
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.