CID 137737

Octahydro-1h-inden-1-one

Structural Information

Molecular Formula
C9H14O
SMILES
C1CCC2C(C1)CCC2=O
InChI
InChI=1S/C9H14O/c10-9-6-5-7-3-1-2-4-8(7)9/h7-8H,1-6H2
InChIKey
ATKSQUYIHKMKTG-UHFFFAOYSA-N
Compound name
2,3,3a,4,5,6,7,7a-octahydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

138.10446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 129.5
[M+Na]+ 161.09368 135.3
[M-H]- 137.09718 133.1
[M+NH4]+ 156.13828 153.9
[M+K]+ 177.06762 133.5
[M+H-H2O]+ 121.10172 124.6
[M+HCOO]- 183.10266 149.3
[M+CH3COO]- 197.11831 172.5
[M+Na-2H]- 159.07913 133.6
[M]+ 138.10391 124.2
[M]- 138.10501 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

literature stripe

Patent stripe

patents stripe