CID 5316704

Refchem:1093156

Structural Information

Molecular Formula
C12H16O4
SMILES
CCC/C=C\1/C2=C(C(C(CC2)O)O)C(=O)O1
InChI
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-
InChIKey
DQNGMIQSXNGHOA-WTKPLQERSA-N
Compound name
(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

224.10486 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 148.7
[M+Na]+ 247.094078 156.4
[M-H]- 223.097584 151.2
[M+NH4]+ 242.138683 167.8
[M+K]+ 263.068018 153.8
[M+H-H2O]+ 207.102120 144.5
[M+HCOO]- 269.103061 165.7
[M+CH3COO]- 283.118711 184.6
[M+Na-2H]- 245.079526 150.7
[M]+ 224.10431142 147.7
[M]- 224.10540858 147.7
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.