CID 10881

Tropone

Structural Information

Molecular Formula
C7H6O
SMILES
C1=CC=CC(=O)C=C1
InChI
InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H
InChIKey
QVWDCTQRORVHHT-UHFFFAOYSA-N
Compound name
cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

64
References

2839
Patents

106.04186 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.049136 111.9
[M+Na]+ 129.031078 118.4
[M-H]- 105.034584 117.0
[M+NH4]+ 124.075683 133.4
[M+K]+ 145.005018 121.6
[M+H-H2O]+ 89.039120 108.3
[M+HCOO]- 151.040061 136.7
[M+CH3COO]- 165.055711 169.2
[M+Na-2H]- 127.016526 121.1
[M]+ 106.04131142 108.8
[M]- 106.04240858 108.8
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