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

literature stripe

Patent stripe

patents stripe