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

literature stripe

Patent stripe

patents stripe