CID 202600

2-(3-amino-2,4,6-triiodobenzyl)succinic acid

Structural Information

Molecular Formula
C11H10I3NO4
SMILES
C1=C(C(=C(C(=C1I)N)I)CC(CC(=O)O)C(=O)O)I
InChI
InChI=1S/C11H10I3NO4/c12-6-3-7(13)10(15)9(14)5(6)1-4(11(18)19)2-8(16)17/h3-4H,1-2,15H2,(H,16,17)(H,18,19)
InChIKey
HIFVTABRXPAJTO-UHFFFAOYSA-N
Compound name
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.7744 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.78168 180.2
[M+Na]+ 623.76362 167.2
[M-H]- 599.76712 169.3
[M+NH4]+ 618.80822 180.3
[M+K]+ 639.73756 180.7
[M+H-H2O]+ 583.77166 168.0
[M+HCOO]- 645.77260 182.6
[M+CH3COO]- 659.78825 230.5
[M+Na-2H]- 621.74907 160.8
[M]+ 600.77385 173.7
[M]- 600.77495 173.7
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.