CID 34456

29067-72-9

Structural Information

Molecular Formula
C14H16I3NO3
SMILES
CCCC(=O)NC1=C(C=C(C(=C1I)C(CC)C(=O)O)I)I
InChI
InChI=1S/C14H16I3NO3/c1-3-5-10(19)18-13-9(16)6-8(15)11(12(13)17)7(4-2)14(20)21/h6-7H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
OCJFLSKQLCGZIF-UHFFFAOYSA-N
Compound name
2-[3-(butanoylamino)-2,4,6-triiodophenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

626.8264 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.83368 182.0
[M+Na]+ 649.81562 168.7
[M-H]- 625.81912 171.8
[M+NH4]+ 644.86022 182.2
[M+K]+ 665.78956 182.1
[M+H-H2O]+ 609.82366 169.5
[M+HCOO]- 671.82460 185.0
[M+CH3COO]- 685.84025 235.6
[M+Na-2H]- 647.80107 162.9
[M]+ 626.82585 176.9
[M]- 626.82695 176.9
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