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
1
Annotation Hits

0
References

1382
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

literature stripe

Patent stripe

patents stripe