CID 10358610

Cetophenicol

Structural Information

Molecular Formula
C13H15Cl2NO4
SMILES
CC(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O
InChI
InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1
InChIKey
PKUBDVAOXLEWBF-GHMZBOCLSA-N
Compound name
N-[(1R,2R)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1300
Patents

319.0378 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04508 164.9
[M+Na]+ 342.02702 170.2
[M-H]- 318.03052 165.3
[M+NH4]+ 337.07162 178.7
[M+K]+ 358.00096 165.9
[M+H-H2O]+ 302.03506 161.2
[M+HCOO]- 364.03600 173.5
[M+CH3COO]- 378.05165 203.0
[M+Na-2H]- 340.01247 163.0
[M]+ 319.03725 167.1
[M]- 319.03835 167.1
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.