CID 289763

4-(3,4-dichlorophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H8Cl2O3
SMILES
C1=CC(=C(C=C1C(=O)CCC(=O)O)Cl)Cl
InChI
InChI=1S/C10H8Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
DPCXOOJTAKKWIC-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

158
Patents

245.98505 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.99233 146.8
[M+Na]+ 268.97427 160.1
[M+NH4]+ 264.01887 154.3
[M+K]+ 284.94821 154.0
[M-H]- 244.97777 147.2
[M+Na-2H]- 266.95972 152.2
[M]+ 245.98450 149.3
[M]- 245.98560 149.3
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

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