CID 25688

13080-24-5

Structural Information

Molecular Formula
C11H10I3NO4
SMILES
CC(=O)N(C)C1=C(C(=C(C=C1I)I)OCC(=O)O)I
InChI
InChI=1S/C11H10I3NO4/c1-5(16)15(2)10-6(12)3-7(13)11(9(10)14)19-4-8(17)18/h3H,4H2,1-2H3,(H,17,18)
InChIKey
NJFAOLRJDWASHP-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.7744 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.78168 172.2
[M+Na]+ 623.76362 159.9
[M-H]- 599.76712 163.1
[M+NH4]+ 618.80822 173.5
[M+K]+ 639.73756 174.6
[M+H-H2O]+ 583.77166 159.9
[M+HCOO]- 645.77260 177.0
[M+CH3COO]- 659.78825 233.1
[M+Na-2H]- 621.74907 154.7
[M]+ 600.77385 168.6
[M]- 600.77495 168.6
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