CID 51381126

3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione

Structural Information

Molecular Formula
C9H10O3
SMILES
C1CCC2C(C1)C(=O)C(=O)C2=O
InChI
InChI=1S/C9H10O3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h5-6H,1-4H2
InChIKey
GILHIACZZKMTLU-UHFFFAOYSA-N
Compound name
3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

54967
Patents

166.06299 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.070266 131.3
[M+Na]+ 189.052208 139.4
[M-H]- 165.055714 135.7
[M+NH4]+ 184.096813 154.9
[M+K]+ 205.026148 137.4
[M+H-H2O]+ 149.060250 127.0
[M+HCOO]- 211.061191 151.8
[M+CH3COO]- 225.076841 177.2
[M+Na-2H]- 187.037656 134.5
[M]+ 166.06244142 128.3
[M]- 166.06353858 128.3
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