CID 6474683

4-hydroxy-3-[(e)-3-(3-iodophenyl)prop-2-enoyl]benzoic acid

Structural Information

Molecular Formula
C16H11IO4
SMILES
C1=CC(=CC(=C1)I)/C=C/C(=O)C2=C(C=CC(=C2)C(=O)O)O
InChI
InChI=1S/C16H11IO4/c17-12-3-1-2-10(8-12)4-6-14(18)13-9-11(16(20)21)5-7-15(13)19/h1-9,19H,(H,20,21)/b6-4+
InChIKey
KAWUKTPDQFZVGY-GQCTYLIASA-N
Compound name
4-hydroxy-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.9702 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.97748 176.0
[M+Na]+ 416.95942 176.0
[M-H]- 392.96292 172.9
[M+NH4]+ 412.00402 185.1
[M+K]+ 432.93336 177.4
[M+H-H2O]+ 376.96746 165.0
[M+HCOO]- 438.96840 190.5
[M+CH3COO]- 452.98405 204.0
[M+Na-2H]- 414.94487 164.9
[M]+ 393.96965 172.7
[M]- 393.97075 172.7
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

No patent data available for this compound.