CID 12713931

29003-60-9

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
COC1=CC=C(C=C1)C(=O)C(Cl)Cl
InChI
InChI=1S/C9H8Cl2O2/c1-13-7-4-2-6(3-5-7)8(12)9(10)11/h2-5,9H,1H3
InChIKey
YXWSUMDQCTYAOF-UHFFFAOYSA-N
Compound name
2,2-dichloro-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

217.99013 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.997406 139.1
[M+Na]+ 240.979348 148.4
[M-H]- 216.982854 142.4
[M+NH4]+ 236.023953 158.9
[M+K]+ 256.953288 144.3
[M+H-H2O]+ 200.987390 135.4
[M+HCOO]- 262.988331 152.8
[M+CH3COO]- 277.003981 185.9
[M+Na-2H]- 238.964796 143.2
[M]+ 217.98958142 143.5
[M]- 217.99067858 143.5
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