CID 54300481

35878-29-6

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CC[C@@H]2[C@H](CC1)C(=O)OC2=O
InChI
InChI=1S/C9H12O3/c10-8-6-4-2-1-3-5-7(6)9(11)12-8/h6-7H,1-5H2/t6-,7+
InChIKey
SDVIYPBSYKHGTP-KNVOCYPGSA-N
Compound name
(3aS,8aR)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[c]furan-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

168.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 129.4
[M+Na]+ 191.067858 134.5
[M-H]- 167.071364 135.1
[M+NH4]+ 186.112463 149.8
[M+K]+ 207.041798 137.2
[M+H-H2O]+ 151.075900 125.7
[M+HCOO]- 213.076841 148.1
[M+CH3COO]- 227.092491 178.9
[M+Na-2H]- 189.053306 133.8
[M]+ 168.07809142 124.2
[M]- 168.07918858 124.2
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

patents stripe