CID 34504

Brn 3007360

Structural Information

Molecular Formula
C15H18I3NO3
SMILES
CCCC(=O)N(CCC)C1=C(C=C(C(=C1I)CC(=O)O)I)I
InChI
InChI=1S/C15H18I3NO3/c1-3-5-12(20)19(6-4-2)15-11(17)8-10(16)9(14(15)18)7-13(21)22/h8H,3-7H2,1-2H3,(H,21,22)
InChIKey
FZEYRCJCXPJRBH-UHFFFAOYSA-N
Compound name
2-[3-[butanoyl(propyl)amino]-2,4,6-triiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.8421 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.84938 183.6
[M+Na]+ 663.83132 170.4
[M-H]- 639.83482 174.0
[M+NH4]+ 658.87592 183.9
[M+K]+ 679.80526 184.1
[M+H-H2O]+ 623.83936 170.9
[M+HCOO]- 685.84030 187.3
[M+CH3COO]- 699.85595 238.7
[M+Na-2H]- 661.81677 164.6
[M]+ 640.84155 179.9
[M]- 640.84265 179.9
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

No patent data available for this compound.