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

19
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

literature stripe

Patent stripe

patents stripe