CID 50987822

2-(3,4-dichlorophenyl)-2-ethylbutanoic acid

Structural Information

Molecular Formula
C12H14Cl2O2
SMILES
CCC(CC)(C1=CC(=C(C=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C12H14Cl2O2/c1-3-12(4-2,11(15)16)8-5-6-9(13)10(14)7-8/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKey
PRLURMLDJMDTDM-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)-2-ethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.03708 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04436 153.2
[M+Na]+ 283.02630 162.4
[M-H]- 259.02980 155.3
[M+NH4]+ 278.07090 171.2
[M+K]+ 299.00024 156.7
[M+H-H2O]+ 243.03434 149.9
[M+HCOO]- 305.03528 163.9
[M+CH3COO]- 319.05093 192.8
[M+Na-2H]- 281.01175 156.4
[M]+ 260.03653 157.3
[M]- 260.03763 157.3
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

No patent data available for this compound.