CID 4072367

Cycloheptane-1,3-dione

Structural Information

Molecular Formula
C7H10O2
SMILES
C1CCC(=O)CC(=O)C1
InChI
InChI=1S/C7H10O2/c8-6-3-1-2-4-7(9)5-6/h1-5H2
InChIKey
DBOVMTXPZWVYAQ-UHFFFAOYSA-N
Compound name
cycloheptane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

502
Patents

126.06808 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 118.1
[M+Na]+ 149.057298 122.6
[M-H]- 125.060804 122.4
[M+NH4]+ 144.101903 138.6
[M+K]+ 165.031238 126.2
[M+H-H2O]+ 109.065340 114.1
[M+HCOO]- 171.066281 139.0
[M+CH3COO]- 185.081931 172.2
[M+Na-2H]- 147.042746 123.7
[M]+ 126.06753142 111.9
[M]- 126.06862858 111.9
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