CID 44229193

2-hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate

Structural Information

Molecular Formula
C13H10O6
SMILES
C1=CC=C(C(=C1)/C(=C/C=C\C(=O)C(=O)O)/O)C(=O)O
InChI
InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,14H,(H,16,17)(H,18,19)/b7-3-,10-6-
InChIKey
AGCCSGUKFYOOTJ-XOGRUQSTSA-N
Compound name
2-[(1Z,3Z)-5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

262.04773 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05501 155.0
[M+Na]+ 285.03695 160.3
[M-H]- 261.04045 154.3
[M+NH4]+ 280.08155 168.8
[M+K]+ 301.01089 157.4
[M+H-H2O]+ 245.04499 149.1
[M+HCOO]- 307.04593 171.9
[M+CH3COO]- 321.06158 187.9
[M+Na-2H]- 283.02240 154.2
[M]+ 262.04718 153.5
[M]- 262.04828 153.5
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