CID 2778120

156488-57-2

Structural Information

Molecular Formula
C11H11IO4
SMILES
COC1=C(C(=CC(=C1)C=CC(=O)O)I)OC
InChI
InChI=1S/C11H11IO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)
InChIKey
SEZAOAHXKZTTRI-UHFFFAOYSA-N
Compound name
3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.9702 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.97748 159.3
[M+Na]+ 356.95942 160.8
[M-H]- 332.96292 155.1
[M+NH4]+ 352.00402 172.3
[M+K]+ 372.93336 164.6
[M+H-H2O]+ 316.96746 149.8
[M+HCOO]- 378.96840 176.4
[M+CH3COO]- 392.98405 195.9
[M+Na-2H]- 354.94487 149.9
[M]+ 333.96965 160.1
[M]- 333.97075 160.1
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

No patent data available for this compound.