CID 4047725

Methyl 2-(cinnamoyloxy)-5-iodobenzoate

Structural Information

Molecular Formula
C17H13IO4
SMILES
COC(=O)C1=C(C=CC(=C1)I)OC(=O)C=CC2=CC=CC=C2
InChI
InChI=1S/C17H13IO4/c1-21-17(20)14-11-13(18)8-9-15(14)22-16(19)10-7-12-5-3-2-4-6-12/h2-11H,1H3
InChIKey
NJCFECUOBXOPHR-UHFFFAOYSA-N
Compound name
methyl 5-iodo-2-(3-phenylprop-2-enoyloxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.98587 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.99315 179.4
[M+Na]+ 430.97509 179.2
[M-H]- 406.97859 178.5
[M+NH4]+ 426.01969 189.3
[M+K]+ 446.94903 181.9
[M+H-H2O]+ 390.98313 167.6
[M+HCOO]- 452.98407 196.6
[M+CH3COO]- 466.99972 208.9
[M+Na-2H]- 428.96054 169.5
[M]+ 407.98532 179.5
[M]- 407.98642 179.5
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.