CID 22619468

Benzoic acid, 4-iodo-2-methoxy-, methyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

291.95963 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.96691 146.8
[M+Na]+ 314.94885 148.6
[M-H]- 290.95235 144.0
[M+NH4]+ 309.99345 162.0
[M+K]+ 330.92279 153.7
[M+H-H2O]+ 274.95689 137.5
[M+HCOO]- 336.95783 165.8
[M+CH3COO]- 350.97348 190.3
[M+Na-2H]- 312.93430 139.7
[M]+ 291.95908 147.7
[M]- 291.96018 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