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]+ 195.02881 133.7
[M+Na]+ 217.01075 143.4
[M-H]- 193.01425 137.5
[M+NH4]+ 212.05535 151.4
[M+K]+ 232.98469 142.3
[M+H-H2O]+ 177.01879 128.3
[M+HCOO]- 239.01973 156.9
[M+CH3COO]- 253.03538 178.3
[M+Na-2H]- 214.99620 140.1
[M]+ 194.02098 137.0
[M]- 194.02208 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.