CID 69857

3,4,5,6,7,8-hexahydroazulen-1(2h)-one

Structural Information

Molecular Formula
C10H14O
SMILES
C1CCC2=C(CC1)C(=O)CC2
InChI
InChI=1S/C10H14O/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H2
InChIKey
YOKZDALFYWMEHH-UHFFFAOYSA-N
Compound name
3,4,5,6,7,8-hexahydro-2H-azulen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

150.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.111736 129.1
[M+Na]+ 173.093678 133.9
[M-H]- 149.097184 134.2
[M+NH4]+ 168.138283 151.5
[M+K]+ 189.067618 134.8
[M+H-H2O]+ 133.101720 125.2
[M+HCOO]- 195.102661 149.3
[M+CH3COO]- 209.118311 177.4
[M+Na-2H]- 171.079126 133.5
[M]+ 150.10391142 122.7
[M]- 150.10500858 122.7
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