CID 52380

73747-63-4

Structural Information

Molecular Formula
C16H11I3O6
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)C(=O)O)I)I)O
InChI
InChI=1S/C16H11I3O6/c17-10-6-8(1-2-13(10)20)25-14-11(18)4-7(5-12(14)19)3-9(15(21)22)16(23)24/h1-2,4-6,9,20H,3H2,(H,21,22)(H,23,24)
InChIKey
XFXREEZEFAWCRI-UHFFFAOYSA-N
Compound name
2-[[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]methyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.769 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.77628 205.6
[M+Na]+ 702.75822 192.1
[M-H]- 678.76172 195.2
[M+NH4]+ 697.80282 203.0
[M+K]+ 718.73216 205.2
[M+H-H2O]+ 662.76626 191.8
[M+HCOO]- 724.76720 206.1
[M+CH3COO]- 738.78285 236.0
[M+Na-2H]- 700.74367 185.0
[M]+ 679.76845 199.7
[M]- 679.76955 199.7
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.