CID 6474690

Schembl25199624

Structural Information

Molecular Formula
C16H13IO3
SMILES
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)I)O
InChI
InChI=1S/C16H13IO3/c1-20-13-6-7-14(16(19)10-13)15(18)8-5-11-3-2-4-12(17)9-11/h2-10,19H,1H3/b8-5+
InChIKey
NEACMPZITWGDQI-VMPITWQZSA-N
Compound name
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-iodophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

379.99094 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.99822 172.5
[M+Na]+ 402.98016 173.1
[M-H]- 378.98366 170.7
[M+NH4]+ 398.02476 183.1
[M+K]+ 418.95410 174.7
[M+H-H2O]+ 362.98820 161.3
[M+HCOO]- 424.98914 189.1
[M+CH3COO]- 439.00479 204.1
[M+Na-2H]- 400.96561 163.0
[M]+ 379.99039 170.9
[M]- 379.99149 170.9
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.