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 177.2
[M+Na]+ 649.81562 164.2
[M-H]- 625.81912 167.9
[M+NH4]+ 644.86022 177.9
[M+K]+ 665.78956 178.4
[M+H-H2O]+ 609.82366 164.9
[M+HCOO]- 671.82460 180.7
[M+CH3COO]- 685.84025 237.5
[M+Na-2H]- 647.80107 158.2
[M]+ 626.82585 173.1
[M]- 626.82695 173.1
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

patents stripe