CID 214995

Brn 2142962

Structural Information

Molecular Formula
C9H5I4NO3
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)O)I)I
InChI
InChI=1S/C9H5I4NO3/c1-14-8(15)2-4(10)6(12)3(9(16)17)7(13)5(2)11/h1H3,(H,14,15)(H,16,17)
InChIKey
KDDWOJDLSNMYCB-UHFFFAOYSA-N
Compound name
2,3,5,6-tetraiodo-4-(methylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.6448 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.65208 171.8
[M+Na]+ 705.63402 158.1
[M-H]- 681.63752 164.3
[M+NH4]+ 700.67862 170.6
[M+K]+ 721.60796 172.6
[M+H-H2O]+ 665.64206 161.3
[M+HCOO]- 727.64300 172.3
[M+CH3COO]- 741.65865 239.4
[M+Na-2H]- 703.61947 154.1
[M]+ 682.64425 166.3
[M]- 682.64535 166.3
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.