CID 276365

5,6,7,8,9,10-hexahydrobenzo[8]annulen-5-one

Structural Information

Molecular Formula
C12H14O
SMILES
C1CCC2=CC=CC=C2C(=O)CC1
InChI
InChI=1S/C12H14O/c13-12-9-3-1-2-6-10-7-4-5-8-11(10)12/h4-5,7-8H,1-3,6,9H2
InChIKey
SEKQECDUSDIAPN-UHFFFAOYSA-N
Compound name
7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

174.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 146.8
[M+Na]+ 197.09368 151.5
[M-H]- 173.09718 148.9
[M+NH4]+ 192.13828 156.4
[M+K]+ 213.06762 151.2
[M+H-H2O]+ 157.10172 143.2
[M+HCOO]- 219.10266 156.0
[M+CH3COO]- 233.11831 152.1
[M+Na-2H]- 195.07913 148.1
[M]+ 174.10391 145.3
[M]- 174.10501 145.3
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