CID 5782728

329778-49-6

Structural Information

Molecular Formula
C18H18INO4
SMILES
COC1=C(C(=C(C=C1)/C=C/C(=O)NC2=CC=C(C=C2)I)OC)OC
InChI
InChI=1S/C18H18INO4/c1-22-15-10-4-12(17(23-2)18(15)24-3)5-11-16(21)20-14-8-6-13(19)7-9-14/h4-11H,1-3H3,(H,20,21)/b11-5+
InChIKey
QUBMCIIMGKRDOE-VZUCSPMQSA-N
Compound name
(E)-N-(4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.02805 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.03533 191.6
[M+Na]+ 462.01727 191.6
[M-H]- 438.02077 191.0
[M+NH4]+ 457.06187 200.5
[M+K]+ 477.99121 194.3
[M+H-H2O]+ 422.02531 179.2
[M+HCOO]- 484.02625 209.9
[M+CH3COO]- 498.04190 219.3
[M+Na-2H]- 460.00272 181.0
[M]+ 439.02750 193.2
[M]- 439.02860 193.2
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.