CID 31822

Brn 3038217

Structural Information

Molecular Formula
C14H16I3NO3
SMILES
CCC(C1=C(C(=C(C=C1I)I)N(CC)C(=O)C)I)C(=O)O
InChI
InChI=1S/C14H16I3NO3/c1-4-8(14(20)21)11-9(15)6-10(16)13(12(11)17)18(5-2)7(3)19/h6,8H,4-5H2,1-3H3,(H,20,21)
InChIKey
IXPFNDDSBURDAF-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(ethyl)amino]-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

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.83368 195.5
[M+Na]+ 649.81562 184.0
[M+NH4]+ 644.86022 189.4
[M+K]+ 665.78956 188.8
[M-H]- 625.81912 181.6
[M+Na-2H]- 647.80107 174.7
[M]+ 626.82585 187.5
[M]- 626.82695 187.5
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

patents stripe