CID 3043937

Brn 0634681

Structural Information

Molecular Formula
C29H29Cl2N5O3
SMILES
CC(C(=O)NC1=NC(=NC(=N1)NCCC2=CC=CC=C2)C(C)(C)OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C29H29Cl2N5O3/c1-19(38-23-13-9-21(30)10-14-23)25(37)33-28-35-26(29(2,3)39-24-15-11-22(31)12-16-24)34-27(36-28)32-18-17-20-7-5-4-6-8-20/h4-16,19H,17-18H2,1-3H3,(H2,32,33,34,35,36,37)
InChIKey
IECUHHRPLMESJX-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-N-[4-[2-(4-chlorophenoxy)propan-2-yl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.16473 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.17201 231.4
[M+Na]+ 588.15395 235.8
[M-H]- 564.15745 238.5
[M+NH4]+ 583.19855 231.2
[M+K]+ 604.12789 228.5
[M+H-H2O]+ 548.16199 217.6
[M+HCOO]- 610.16293 238.3
[M+CH3COO]- 624.17858 254.1
[M+Na-2H]- 586.13940 233.5
[M]+ 565.16418 237.4
[M]- 565.16528 237.4
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.