CID 23572

Brn 3395195

Structural Information

Molecular Formula
C11H10I3NO3
SMILES
CCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I
InChI
InChI=1S/C11H10I3NO3/c1-2-3-7(16)15-10-6(13)4-5(12)8(9(10)14)11(17)18/h4H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKey
QEKXGWMRPSGUEC-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

584.7795 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.78678 172.1
[M+Na]+ 607.76872 159.8
[M-H]- 583.77222 162.2
[M+NH4]+ 602.81332 173.4
[M+K]+ 623.74266 173.3
[M+H-H2O]+ 567.77676 160.0
[M+HCOO]- 629.77770 176.4
[M+CH3COO]- 643.79335 229.9
[M+Na-2H]- 605.75417 154.8
[M]+ 584.77895 166.9
[M]- 584.78005 166.9
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

patents stripe