CID 211494

23217-81-4

Structural Information

Molecular Formula
C11H10I3NO3
SMILES
CC(C1=C(C(=C(C=C1I)I)NC(=O)C)I)C(=O)O
InChI
InChI=1S/C11H10I3NO3/c1-4(11(17)18)8-6(12)3-7(13)10(9(8)14)15-5(2)16/h3-4H,1-2H3,(H,15,16)(H,17,18)
InChIKey
NMAGEGBGCORVJO-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

584.7795 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.78678 169.9
[M+Na]+ 607.76872 157.5
[M-H]- 583.77222 160.1
[M+NH4]+ 602.81332 171.2
[M+K]+ 623.74266 171.3
[M+H-H2O]+ 567.77676 158.0
[M+HCOO]- 629.77770 173.7
[M+CH3COO]- 643.79335 230.5
[M+Na-2H]- 605.75417 152.1
[M]+ 584.77895 164.4
[M]- 584.78005 164.4
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