CID 9920438

2-(4-oxocyclohexyl)acetic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC(=O)CCC1CC(=O)O
InChI
InChI=1S/C8H12O3/c9-7-3-1-6(2-4-7)5-8(10)11/h6H,1-5H2,(H,10,11)
InChIKey
JZAWBDIRCFFJBI-UHFFFAOYSA-N
Compound name
2-(4-oxocyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

231
Patents

156.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 131.8
[M+Na]+ 179.06786 137.3
[M-H]- 155.07136 133.5
[M+NH4]+ 174.11246 151.8
[M+K]+ 195.04180 136.2
[M+H-H2O]+ 139.07590 126.8
[M+HCOO]- 201.07684 150.9
[M+CH3COO]- 215.09249 173.1
[M+Na-2H]- 177.05331 135.2
[M]+ 156.07809 127.8
[M]- 156.07919 127.8
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