CID 31821

Brn 3037425

Structural Information

Molecular Formula
C12H12I3NO3
SMILES
CCC(C1=C(C(=C(C=C1I)I)NC(=O)C)I)C(=O)O
InChI
InChI=1S/C12H12I3NO3/c1-3-6(12(18)19)9-7(13)4-8(14)11(10(9)15)16-5(2)17/h4,6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
DRNUVHPHNAYHHF-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

598.7951 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.80238 173.9
[M+Na]+ 621.78432 161.2
[M-H]- 597.78782 164.0
[M+NH4]+ 616.82892 174.9
[M+K]+ 637.75826 174.9
[M+H-H2O]+ 581.79236 161.8
[M+HCOO]- 643.79330 177.5
[M+CH3COO]- 657.80895 232.2
[M+Na-2H]- 619.76977 155.7
[M]+ 598.79455 168.6
[M]- 598.79565 168.6
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