CID 211497

23217-88-1

Structural Information

Molecular Formula
C15H18I3NO3
SMILES
CCCC(C1=C(C(=C(C=C1I)I)N(CC)C(=O)C)I)C(=O)O
InChI
InChI=1S/C15H18I3NO3/c1-4-6-9(15(21)22)12-10(16)7-11(17)14(13(12)18)19(5-2)8(3)20/h7,9H,4-6H2,1-3H3,(H,21,22)
InChIKey
MTFCMQHMVLKUQV-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.8421 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.84938 181.2
[M+Na]+ 663.83132 167.9
[M-H]- 639.83482 171.8
[M+NH4]+ 658.87592 181.6
[M+K]+ 679.80526 182.0
[M+H-H2O]+ 623.83936 168.8
[M+HCOO]- 685.84030 184.5
[M+CH3COO]- 699.85595 239.2
[M+Na-2H]- 661.81677 161.8
[M]+ 640.84155 177.3
[M]- 640.84265 177.3
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.