CID 230459

3-iodo-4,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C9H9IO4
SMILES
COC1=C(C(=CC(=C1)C(=O)O)I)OC
InChI
InChI=1S/C9H9IO4/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKey
YMKITVMTSMYARX-UHFFFAOYSA-N
Compound name
3-iodo-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

307.95456 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.96184 151.3
[M+Na]+ 330.94378 153.3
[M-H]- 306.94728 147.4
[M+NH4]+ 325.98838 165.3
[M+K]+ 346.91772 158.1
[M+H-H2O]+ 290.95182 142.1
[M+HCOO]- 352.95276 168.9
[M+CH3COO]- 366.96841 191.6
[M+Na-2H]- 328.92923 142.9
[M]+ 307.95401 152.1
[M]- 307.95511 152.1
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