CID 6435034

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

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]+ 285.07576 161.8
[M+Na]+ 307.05770 168.8
[M-H]- 283.06120 165.0
[M+NH4]+ 302.10230 175.2
[M+K]+ 323.03164 164.4
[M+H-H2O]+ 267.06574 154.9
[M+HCOO]- 329.06668 180.5
[M+CH3COO]- 343.08233 193.6
[M+Na-2H]- 305.04315 163.0
[M]+ 284.06793 161.0
[M]- 284.06903 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