CID 102515145

Iso-arabidopyl alcohol

Structural Information

Molecular Formula
C9H8O5
SMILES
C1=C(C(=O)OC(=C1)C(=O)O)/C=C/CO
InChI
InChI=1S/C9H8O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-4,10H,5H2,(H,11,12)/b2-1+
InChIKey
ZHVDMMGTPDSABS-OWOJBTEDSA-N
Compound name
5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic 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 136.3
[M+Na]+ 219.02639 145.2
[M-H]- 195.02989 138.6
[M+NH4]+ 214.07099 153.2
[M+K]+ 235.00033 143.8
[M+H-H2O]+ 179.03443 130.9
[M+HCOO]- 241.03537 157.6
[M+CH3COO]- 255.05102 176.7
[M+Na-2H]- 217.01184 142.0
[M]+ 196.03662 138.3
[M]- 196.03772 138.3
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.