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
(3aR,8aS)-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

20
Patents

168.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 129.4
[M+Na]+ 191.06786 134.5
[M-H]- 167.07136 135.1
[M+NH4]+ 186.11246 149.8
[M+K]+ 207.04180 137.2
[M+H-H2O]+ 151.07590 125.7
[M+HCOO]- 213.07684 148.1
[M+CH3COO]- 227.09249 178.9
[M+Na-2H]- 189.05331 133.8
[M]+ 168.07809 124.2
[M]- 168.07919 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