CID 56123

90800-03-6

Structural Information

Molecular Formula
C10H8Cl2I2O3
SMILES
CCC(C(=O)O)OC1=C(C(=C(C=C1Cl)I)Cl)I
InChI
InChI=1S/C10H8Cl2I2O3/c1-2-6(10(15)16)17-9-4(11)3-5(13)7(12)8(9)14/h3,6H,2H2,1H3,(H,15,16)
InChIKey
UMJKDEYPFKCRQI-UHFFFAOYSA-N
Compound name
2-(3,6-dichloro-2,4-diiodophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.79398 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.80126 163.2
[M+Na]+ 522.78320 158.7
[M-H]- 498.78670 154.3
[M+NH4]+ 517.82780 170.0
[M+K]+ 538.75714 166.0
[M+H-H2O]+ 482.79124 153.7
[M+HCOO]- 544.79218 165.8
[M+CH3COO]- 558.80783 216.5
[M+Na-2H]- 520.76865 147.2
[M]+ 499.79343 163.0
[M]- 499.79453 163.0
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.