CID 12924367

3-oxocycloheptanecarboxylic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CCC(=O)CC(C1)C(=O)O
InChI
InChI=1S/C8H12O3/c9-7-4-2-1-3-6(5-7)8(10)11/h6H,1-5H2,(H,10,11)
InChIKey
WZVRSTGCESYYGK-UHFFFAOYSA-N
Compound name
3-oxocycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

156.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 129.1
[M+Na]+ 179.06786 136.7
[M+NH4]+ 174.11246 135.8
[M+K]+ 195.04180 134.3
[M-H]- 155.07136 129.0
[M+Na-2H]- 177.05331 132.8
[M]+ 156.07809 129.8
[M]- 156.07919 129.8
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