CID 15144051

Garlicin

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CC(C2C(C1O)COC2=O)O
InChI
InChI=1S/C8H12O4/c9-5-1-2-6(10)7-4(5)3-12-8(7)11/h4-7,9-10H,1-3H2
InChIKey
GZFFFMYJURFCNK-UHFFFAOYSA-N
Compound name
4,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

493
References

0
Patents

172.07356 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 133.1
[M+Na]+ 195.06278 140.3
[M-H]- 171.06628 135.5
[M+NH4]+ 190.10738 153.9
[M+K]+ 211.03672 139.3
[M+H-H2O]+ 155.07082 129.3
[M+HCOO]- 217.07176 149.9
[M+CH3COO]- 231.08741 173.0
[M+Na-2H]- 193.04823 137.0
[M]+ 172.07301 129.7
[M]- 172.07411 129.7
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.