CID 5466906

Nsc645394

Structural Information

Molecular Formula
C25H20Cl3NO3
SMILES
CC(C)(C(=O)NC1=C(C=CC=C1Cl)Cl)OC2=CC=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H20Cl3NO3/c1-25(2,24(31)29-23-20(27)4-3-5-21(23)28)32-19-13-6-16(7-14-19)8-15-22(30)17-9-11-18(26)12-10-17/h3-15H,1-2H3,(H,29,31)/b15-8+
InChIKey
KAGCQRGLNSLRDP-OVCLIPMQSA-N
Compound name
2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.05087 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.05815 211.3
[M+Na]+ 510.04009 218.8
[M-H]- 486.04359 218.9
[M+NH4]+ 505.08469 219.9
[M+K]+ 526.01403 210.8
[M+H-H2O]+ 470.04813 203.6
[M+HCOO]- 532.04907 217.0
[M+CH3COO]- 546.06472 236.1
[M+Na-2H]- 508.02554 210.1
[M]+ 487.05032 217.5
[M]- 487.05142 217.5
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

No patent data available for this compound.