CID 11243290

Methyl 4-iodo-3-methoxybenzoate

Structural Information

Molecular Formula
C9H9IO3
SMILES
COC1=C(C=CC(=C1)C(=O)OC)I
InChI
InChI=1S/C9H9IO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,1-2H3
InChIKey
GALFBPQYWHBOPA-UHFFFAOYSA-N
Compound name
methyl 4-iodo-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

236
Patents

291.95963 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.966906 146.8
[M+Na]+ 314.948848 148.6
[M-H]- 290.952354 144.0
[M+NH4]+ 309.993453 162.0
[M+K]+ 330.922788 153.7
[M+H-H2O]+ 274.956890 137.5
[M+HCOO]- 336.957831 165.8
[M+CH3COO]- 350.973481 190.3
[M+Na-2H]- 312.934296 139.7
[M]+ 291.95908142 147.7
[M]- 291.96017858 147.7
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