CID 53425697

Methyl 3-iodo-5-methoxybenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

No literature data available for this compound.

Patent stripe

patents stripe