CID 78060

2-cyclohexyl-2-oxoacetic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CCC(CC1)C(=O)C(=O)O
InChI
InChI=1S/C8H12O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11)
InChIKey
IMCSZGFLUYCDOG-UHFFFAOYSA-N
Compound name
2-cyclohexyl-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

156.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.7
[M+Na]+ 179.06786 137.0
[M-H]- 155.07136 134.1
[M+NH4]+ 174.11246 152.3
[M+K]+ 195.04180 136.4
[M+H-H2O]+ 139.07590 127.5
[M+HCOO]- 201.07684 150.8
[M+CH3COO]- 215.09249 172.8
[M+Na-2H]- 177.05331 135.5
[M]+ 156.07809 127.7
[M]- 156.07919 127.7
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