CID 14671

Brn 2706420

Structural Information

Molecular Formula
C12H12I3NO4
SMILES
CCCC(=O)NC1=C(C(=C(C=C1I)I)OCC(=O)O)I
InChI
InChI=1S/C12H12I3NO4/c1-2-3-8(17)16-11-6(13)4-7(14)12(10(11)15)20-5-9(18)19/h4H,2-3,5H2,1H3,(H,16,17)(H,18,19)
InChIKey
DQYDYPKZINZWOC-UHFFFAOYSA-N
Compound name
2-[3-(butanoylamino)-2,4,6-triiodophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.7901 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.79738 180.8
[M+Na]+ 637.77932 168.0
[M-H]- 613.78282 170.7
[M+NH4]+ 632.82392 181.2
[M+K]+ 653.75326 181.7
[M+H-H2O]+ 597.78736 168.2
[M+HCOO]- 659.78830 184.9
[M+CH3COO]- 673.80395 232.9
[M+Na-2H]- 635.76477 162.8
[M]+ 614.78955 176.5
[M]- 614.79065 176.5
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.