CID 6435034

Benzoic acid, 2,4-dihydroxy-5-(1-oxo-3-phenyl-2-propenyl)-

Structural Information

Molecular Formula
C16H12O5
SMILES
C1=CC=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2O)O)C(=O)O
InChI
InChI=1S/C16H12O5/c17-13(7-6-10-4-2-1-3-5-10)11-8-12(16(20)21)15(19)9-14(11)18/h1-9,18-19H,(H,20,21)/b7-6+
InChIKey
RATDSAITTVBVRH-VOTSOKGWSA-N
Compound name
2,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

284.06848 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.075756 161.8
[M+Na]+ 307.057698 168.8
[M-H]- 283.061204 165.0
[M+NH4]+ 302.102303 175.2
[M+K]+ 323.031638 164.4
[M+H-H2O]+ 267.065740 154.9
[M+HCOO]- 329.066681 180.5
[M+CH3COO]- 343.082331 193.6
[M+Na-2H]- 305.043146 163.0
[M]+ 284.06793142 161.0
[M]- 284.06902858 161.0
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

patents stripe