CID 2758175

4-(3,5-dichlorophenyl)-4-oxobutyric acid

Structural Information

Molecular Formula
C10H8Cl2O3
SMILES
C1=C(C=C(C=C1Cl)Cl)C(=O)CCC(=O)O
InChI
InChI=1S/C10H8Cl2O3/c11-7-3-6(4-8(12)5-7)9(13)1-2-10(14)15/h3-5H,1-2H2,(H,14,15)
InChIKey
ROOOCYZCOBZVBV-UHFFFAOYSA-N
Compound name
4-(3,5-dichlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.98505 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.99233 144.7
[M+Na]+ 268.97427 154.3
[M-H]- 244.97777 146.9
[M+NH4]+ 264.01887 162.9
[M+K]+ 284.94821 149.1
[M+H-H2O]+ 228.98231 141.4
[M+HCOO]- 290.98325 157.1
[M+CH3COO]- 304.99890 188.6
[M+Na-2H]- 266.95972 147.2
[M]+ 245.98450 148.8
[M]- 245.98560 148.8
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

patents stripe