CID 102515255

(2e,4z,5e)-2-hydroxy-7-oxo-(2-oxoethylidene)hepta-2,5-dienoate

Structural Information

Molecular Formula
C9H8O5
SMILES
C(=C/C(=C\C(=O)C(=O)O)/C=C\O)\C=O
InChI
InChI=1S/C9H8O5/c10-4-1-2-7(3-5-11)6-8(12)9(13)14/h1-6,11H,(H,13,14)/b2-1+,5-3-,7-6+
InChIKey
OOJPRIIRFMTBCJ-IFPLXXCISA-N
Compound name
(3E,5E)-4-[(Z)-2-hydroxyethenyl]-2,7-dioxohepta-3,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

196.03717 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 140.0
[M+Na]+ 219.02639 146.3
[M-H]- 195.02989 137.3
[M+NH4]+ 214.07099 157.5
[M+K]+ 235.00033 143.6
[M+H-H2O]+ 179.03443 135.4
[M+HCOO]- 241.03537 159.2
[M+CH3COO]- 255.05102 176.4
[M+Na-2H]- 217.01184 140.9
[M]+ 196.03662 139.4
[M]- 196.03772 139.4
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

No patent data available for this compound.