CID 20251

3,5-diiodo-4-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

403.84064 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.84792 152.4
[M+Na]+ 426.82986 146.8
[M-H]- 402.83336 143.6
[M+NH4]+ 421.87446 160.8
[M+K]+ 442.80380 156.9
[M+H-H2O]+ 386.83790 141.1
[M+HCOO]- 448.83884 163.4
[M+CH3COO]- 462.85449 203.9
[M+Na-2H]- 424.81531 138.5
[M]+ 403.84009 149.1
[M]- 403.84119 149.1
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