CID 70723

2-cyclohepten-1-one

Structural Information

Molecular Formula
C7H10O
SMILES
C1CCC(=O)C=CC1
InChI
InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2
InChIKey
WZCRDVTWUYLPTR-UHFFFAOYSA-N
Compound name
cyclohept-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

1035
Patents

110.073166 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 115.3
[M+Na]+ 133.06238 119.7
[M-H]- 109.06589 119.6
[M+NH4]+ 128.10699 136.3
[M+K]+ 149.03632 123.1
[M+H-H2O]+ 93.070426 111.3
[M+HCOO]- 155.07137 137.2
[M+CH3COO]- 169.08702 169.9
[M+Na-2H]- 131.04783 122.5
[M]+ 110.07262 109.4
[M]- 110.07371 109.4
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