CID 15253

B 6500

Structural Information

Molecular Formula
C14H15I3N2O5
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OCCO)I
InChI
InChI=1S/C14H15I3N2O5/c1-6(21)18-5-8-10(15)9(14(23)24-4-3-20)12(17)13(11(8)16)19-7(2)22/h20H,3-5H2,1-2H3,(H,18,21)(H,19,22)
InChIKey
KWBOKBIYWOZHTC-UHFFFAOYSA-N
Compound name
2-hydroxyethyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.8115 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.81878 192.5
[M+Na]+ 694.80072 179.2
[M-H]- 670.80422 182.8
[M+NH4]+ 689.84532 191.5
[M+K]+ 710.77466 193.1
[M+H-H2O]+ 654.80876 179.6
[M+HCOO]- 716.80970 196.3
[M+CH3COO]- 730.82535 240.8
[M+Na-2H]- 692.78617 173.0
[M]+ 671.81095 188.3
[M]- 671.81205 188.3
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.