CID 102515160

Arabidopaldehyde

Structural Information

Molecular Formula
C9H6O5
SMILES
C1=C(C=C(OC1=O)C(=O)O)/C=C/C=O
InChI
InChI=1S/C9H6O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-5H,(H,12,13)/b2-1+
InChIKey
IQBFGXJTTIFUFR-OWOJBTEDSA-N
Compound name
6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

194.02153 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.028806 133.7
[M+Na]+ 217.010748 143.4
[M-H]- 193.014254 137.5
[M+NH4]+ 212.055353 151.4
[M+K]+ 232.984688 142.3
[M+H-H2O]+ 177.018790 128.3
[M+HCOO]- 239.019731 156.9
[M+CH3COO]- 253.035381 178.3
[M+Na-2H]- 214.996196 140.1
[M]+ 194.02098142 137.0
[M]- 194.02207858 137.0
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

No patent data available for this compound.