CID 2758568

Dimethyl 5-iodoisophthalate

Structural Information

Molecular Formula
C10H9IO4
SMILES
COC(=O)C1=CC(=CC(=C1)I)C(=O)OC
InChI
InChI=1S/C10H9IO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
InChIKey
DIAONVDUSXRXCE-UHFFFAOYSA-N
Compound name
dimethyl 5-iodobenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

319.95456 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.96184 153.6
[M+Na]+ 342.94378 155.0
[M-H]- 318.94728 150.7
[M+NH4]+ 337.98838 167.6
[M+K]+ 358.91772 160.3
[M+H-H2O]+ 302.95182 144.1
[M+HCOO]- 364.95276 171.6
[M+CH3COO]- 378.96841 194.5
[M+Na-2H]- 340.92923 144.8
[M]+ 319.95401 154.8
[M]- 319.95511 154.8
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