CID 54678499

5543-62-4

Structural Information

Molecular Formula
C19H15IO4
SMILES
CC(=O)CC(C1=CC=C(C=C1)I)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H15IO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
InChIKey
PFHMVMIFNQXMFI-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(4-iodophenyl)-3-oxobutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

434.0015 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.00878 189.4
[M+Na]+ 456.99072 196.6
[M+NH4]+ 452.03532 192.2
[M+K]+ 472.96466 192.8
[M-H]- 432.99422 188.1
[M+Na-2H]- 454.97617 182.8
[M]+ 434.00095 189.1
[M]- 434.00205 189.1
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