CID 12626043

Ns00132811

Structural Information

Molecular Formula
C9H7Cl3O2
SMILES
COC1=CC=C(C=C1)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C9H7Cl3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKey
UJLAXQFAYHNFSP-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.95116 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.958436 146.0
[M+Na]+ 274.940378 155.9
[M-H]- 250.943884 148.5
[M+NH4]+ 269.984983 164.6
[M+K]+ 290.914318 150.8
[M+H-H2O]+ 234.948420 143.2
[M+HCOO]- 296.949361 153.7
[M+CH3COO]- 310.965011 190.1
[M+Na-2H]- 272.925826 150.8
[M]+ 251.95061142 150.4
[M]- 251.95170858 150.4
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

No patent data available for this compound.