CID 458906

3-amino-2,4-diiodo-6-(4-sulfoanilino)benzenesulfonic acid

Structural Information

Molecular Formula
C12H10I2N2O6S2
SMILES
C1=CC(=CC=C1NC2=CC(=C(C(=C2S(=O)(=O)O)I)N)I)S(=O)(=O)O
InChI
InChI=1S/C12H10I2N2O6S2/c13-8-5-9(12(24(20,21)22)10(14)11(8)15)16-6-1-3-7(4-2-6)23(17,18)19/h1-5,16H,15H2,(H,17,18,19)(H,20,21,22)
InChIKey
ATWZLEASBYCZQR-UHFFFAOYSA-N
Compound name
3-amino-2,4-diiodo-6-(4-sulfoanilino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.80695 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.81423 214.1
[M+Na]+ 618.79617 206.8
[M-H]- 594.79967 205.4
[M+NH4]+ 613.84077 214.4
[M+K]+ 634.77011 212.7
[M+H-H2O]+ 578.80421 200.5
[M+HCOO]- 640.80515 214.4
[M+CH3COO]- 654.82080 228.0
[M+Na-2H]- 616.78162 198.2
[M]+ 595.80640 209.4
[M]- 595.80750 209.4
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.