CID 53402610

90482-29-4

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC(CCC(=O)C1)C(=O)O
InChI
InChI=1S/C8H12O3/c9-7-3-1-2-6(4-5-7)8(10)11/h6H,1-5H2,(H,10,11)
InChIKey
TUHVNUTVSDQMJV-UHFFFAOYSA-N
Compound name
4-oxocycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

156.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 126.1
[M+Na]+ 179.06786 129.5
[M-H]- 155.07136 128.9
[M+NH4]+ 174.11246 144.6
[M+K]+ 195.04180 133.2
[M+H-H2O]+ 139.07590 121.9
[M+HCOO]- 201.07684 144.5
[M+CH3COO]- 215.09249 175.3
[M+Na-2H]- 177.05331 129.5
[M]+ 156.07809 119.2
[M]- 156.07919 119.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.