CID 13450756

4-iodo-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H7IO3
SMILES
COC1=C(C=CC(=C1)I)C(=O)O
InChI
InChI=1S/C8H7IO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
KKAZLRGZDIWYJT-UHFFFAOYSA-N
Compound name
4-iodo-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

277.944 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.951276 143.6
[M+Na]+ 300.933218 145.3
[M-H]- 276.936724 139.6
[M+NH4]+ 295.977823 158.6
[M+K]+ 316.907158 149.7
[M+H-H2O]+ 260.941260 134.7
[M+HCOO]- 322.942201 161.4
[M+CH3COO]- 336.957851 185.6
[M+Na-2H]- 298.918666 136.4
[M]+ 277.94345142 142.4
[M]- 277.94454858 142.4
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