CID 205889

Brn 2876135

Structural Information

Molecular Formula
C11H11I2NO4
SMILES
C1=C(C(=CC(=C1N)I)I)C(CC(=O)O)CC(=O)O
InChI
InChI=1S/C11H11I2NO4/c12-7-4-8(13)9(14)3-6(7)5(1-10(15)16)2-11(17)18/h3-5H,1-2,14H2,(H,15,16)(H,17,18)
InChIKey
SSKZIBNREIUPHZ-UHFFFAOYSA-N
Compound name
3-(5-amino-2,4-diiodophenyl)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.87775 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.88503 180.1
[M+Na]+ 497.86697 171.9
[M-H]- 473.87047 169.5
[M+NH4]+ 492.91157 184.7
[M+K]+ 513.84091 181.4
[M+H-H2O]+ 457.87501 167.9
[M+HCOO]- 519.87595 187.7
[M+CH3COO]- 533.89160 215.2
[M+Na-2H]- 495.85242 161.0
[M]+ 474.87720 174.0
[M]- 474.87830 174.0
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.