CID 70003

1-benzosuberone

Structural Information

Molecular Formula
C11H12O
SMILES
C1CCC(=O)C2=CC=CC=C2C1
InChI
InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2
InChIKey
KWHUHTFXMNQHAA-UHFFFAOYSA-N
Compound name
6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

1598
Patents

160.08882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.096096 128.5
[M+Na]+ 183.078038 134.1
[M-H]- 159.081544 133.9
[M+NH4]+ 178.122643 149.0
[M+K]+ 199.051978 135.4
[M+H-H2O]+ 143.086080 124.6
[M+HCOO]- 205.087021 149.3
[M+CH3COO]- 219.102671 141.7
[M+Na-2H]- 181.063486 136.0
[M]+ 160.08827142 123.3
[M]- 160.08936858 123.3
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