CID 211495

23217-86-9

Structural Information

Molecular Formula
C11H12I3NO2
SMILES
CCCC(C1=C(C(=C(C=C1I)I)N)I)C(=O)O
InChI
InChI=1S/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5H,2-3,15H2,1H3,(H,16,17)
InChIKey
QTPSBMKJBKPOTM-UHFFFAOYSA-N
Compound name
2-(3-amino-2,4,6-triiodophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.8002 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.807476 172.8
[M+Na]+ 593.789418 160.3
[M-H]- 569.792924 162.5
[M+NH4]+ 588.834023 174.3
[M+K]+ 609.763358 173.5
[M+H-H2O]+ 553.797460 160.7
[M+HCOO]- 615.798401 176.4
[M+CH3COO]- 629.814051 229.2
[M+Na-2H]- 591.774866 154.5
[M]+ 570.79965142 166.5
[M]- 570.80074858 166.5
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