CID 29424

3,5-diiodo-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6I2O3
SMILES
COC1=C(C=C(C=C1I)I)C(=O)O
InChI
InChI=1S/C8H6I2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
HLZOAFKJWZBDPO-UHFFFAOYSA-N
Compound name
3,5-diiodo-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

403.84064 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.84792 156.9
[M+Na]+ 426.82986 152.9
[M+NH4]+ 421.87446 155.1
[M+K]+ 442.80380 155.1
[M-H]- 402.83336 145.8
[M+Na-2H]- 424.81531 140.4
[M]+ 403.84009 151.1
[M]- 403.84119 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe