CID 5467517

Nsc654631

Structural Information

Molecular Formula
C25H21Cl2NO3
SMILES
CC(C)(C(=O)NC1=C(C=CC=C1Cl)Cl)OC2=CC=C(C=C2)/C=C/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H21Cl2NO3/c1-25(2,24(30)28-23-20(26)9-6-10-21(23)27)31-19-14-11-17(12-15-19)13-16-22(29)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,28,30)/b16-13+
InChIKey
FRDZQCMQNOCJBD-DTQAZKPQSA-N
Compound name
N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.08984 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.09712 206.9
[M+Na]+ 476.07906 213.5
[M-H]- 452.08256 215.5
[M+NH4]+ 471.12366 216.3
[M+K]+ 492.05300 205.8
[M+H-H2O]+ 436.08710 198.4
[M+HCOO]- 498.08804 217.8
[M+CH3COO]- 512.10369 231.0
[M+Na-2H]- 474.06451 207.2
[M]+ 453.08929 212.0
[M]- 453.09039 212.0
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.