CID 587463

Cyclooctanecarboxylic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
C1CCCC(CCC1)C(=O)O
InChI
InChI=1S/C9H16O2/c10-9(11)8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,10,11)
InChIKey
URAXDCBRCGSGAT-UHFFFAOYSA-N
Compound name
cyclooctanecarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2197
Patents

156.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 143.4
[M+Na]+ 179.10426 147.1
[M-H]- 155.10776 144.4
[M+NH4]+ 174.14886 152.5
[M+K]+ 195.07820 147.7
[M+H-H2O]+ 139.11230 140.3
[M+HCOO]- 201.11324 151.7
[M+CH3COO]- 215.12889 218.0
[M+Na-2H]- 177.08971 143.5
[M]+ 156.11449 140.9
[M]- 156.11559 140.9
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