CID 34503

Brn 3006972

Structural Information

Molecular Formula
C14H16I3NO3
SMILES
CCCC(=O)N(CC)C1=C(C=C(C(=C1I)CC(=O)O)I)I
InChI
InChI=1S/C14H16I3NO3/c1-3-5-11(19)18(4-2)14-10(16)7-9(15)8(13(14)17)6-12(20)21/h7H,3-6H2,1-2H3,(H,20,21)
InChIKey
RGOJOJDFCFWUCG-UHFFFAOYSA-N
Compound name
2-[3-[butanoyl(ethyl)amino]-2,4,6-triiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.8264 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.83368 194.1
[M+Na]+ 649.81562 182.7
[M+NH4]+ 644.86022 188.0
[M+K]+ 665.78956 187.2
[M-H]- 625.81912 180.2
[M+Na-2H]- 647.80107 173.5
[M]+ 626.82585 186.1
[M]- 626.82695 186.1
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.