CID 207356

Brn 1226120

Structural Information

Molecular Formula
C12H9I4NO4
SMILES
C1COCCN1C(=O)C2=C(C(=C(C(=C2I)I)C(=O)O)I)I
InChI
InChI=1S/C12H9I4NO4/c13-7-5(11(18)17-1-3-21-4-2-17)8(14)10(16)6(9(7)15)12(19)20/h1-4H2,(H,19,20)
InChIKey
YWYSIZPQBHZBCB-UHFFFAOYSA-N
Compound name
2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.671 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.67828 189.4
[M+Na]+ 761.66022 174.6
[M-H]- 737.66372 181.6
[M+NH4]+ 756.70482 185.9
[M+K]+ 777.63416 189.1
[M+H-H2O]+ 721.66826 177.6
[M+HCOO]- 783.66920 186.7
[M+CH3COO]- 797.68485 241.6
[M+Na-2H]- 759.64567 170.4
[M]+ 738.67045 182.4
[M]- 738.67155 182.4
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.