CID 3340940

N-[2,2,2-trichloro-1-(4-formylphenoxy)ethyl]butanamide

Structural Information

Molecular Formula
C13H14Cl3NO3
SMILES
CCCC(=O)NC(C(Cl)(Cl)Cl)OC1=CC=C(C=C1)C=O
InChI
InChI=1S/C13H14Cl3NO3/c1-2-3-11(19)17-12(13(14,15)16)20-10-6-4-9(8-18)5-7-10/h4-8,12H,2-3H2,1H3,(H,17,19)
InChIKey
HVJFUJPIINQMGM-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-(4-formylphenoxy)ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.00394 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.01122 170.2
[M+Na]+ 359.99316 177.6
[M-H]- 335.99666 172.2
[M+NH4]+ 355.03776 185.1
[M+K]+ 375.96710 172.1
[M+H-H2O]+ 320.00120 166.5
[M+HCOO]- 382.00214 177.3
[M+CH3COO]- 396.01779 207.4
[M+Na-2H]- 357.97861 172.2
[M]+ 337.00339 175.7
[M]- 337.00449 175.7
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.