CID 216977

Brn 3012154

Structural Information

Molecular Formula
C16H20I3NO4
SMILES
CCCN(C1=C(C(=C(C=C1I)I)OCCC)I)C(=O)CCC(=O)O
InChI
InChI=1S/C16H20I3NO4/c1-3-7-20(12(21)5-6-13(22)23)15-10(17)9-11(18)16(14(15)19)24-8-4-2/h9H,3-8H2,1-2H3,(H,22,23)
InChIKey
ALBBSSRMMPGXEM-UHFFFAOYSA-N
Compound name
4-oxo-4-(2,4,6-triiodo-3-propoxy-N-propylanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.8527 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.85998 192.3
[M+Na]+ 693.84192 178.7
[M-H]- 669.84542 182.6
[M+NH4]+ 688.88652 191.8
[M+K]+ 709.81586 192.6
[M+H-H2O]+ 653.84996 179.2
[M+HCOO]- 715.85090 195.8
[M+CH3COO]- 729.86655 241.6
[M+Na-2H]- 691.82737 172.7
[M]+ 670.85215 189.5
[M]- 670.85325 189.5
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

No patent data available for this compound.