CID 3829596

3-methyl-n-[2,2,2-trichloro-1-(4-formyl-2-methoxyphenoxy)ethyl]butanamide

Structural Information

Molecular Formula
C15H18Cl3NO4
SMILES
CC(C)CC(=O)NC(C(Cl)(Cl)Cl)OC1=C(C=C(C=C1)C=O)OC
InChI
InChI=1S/C15H18Cl3NO4/c1-9(2)6-13(21)19-14(15(16,17)18)23-11-5-4-10(8-20)7-12(11)22-3/h4-5,7-9,14H,6H2,1-3H3,(H,19,21)
InChIKey
GCQNIYMWEXRMGA-UHFFFAOYSA-N
Compound name
3-methyl-N-[2,2,2-trichloro-1-(4-formyl-2-methoxyphenoxy)ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.03015 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.03743 179.0
[M+Na]+ 404.01937 186.2
[M-H]- 380.02287 181.4
[M+NH4]+ 399.06397 192.5
[M+K]+ 419.99331 181.6
[M+H-H2O]+ 364.02741 175.5
[M+HCOO]- 426.02835 185.0
[M+CH3COO]- 440.04400 217.0
[M+Na-2H]- 402.00482 178.8
[M]+ 381.02960 186.6
[M]- 381.03070 186.6
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.