CID 80603356

1-cyanocyclooctane-1-carboxylic acid

Structural Information

Molecular Formula
C10H15NO2
SMILES
C1CCCC(CCC1)(C#N)C(=O)O
InChI
InChI=1S/C10H15NO2/c11-8-10(9(12)13)6-4-2-1-3-5-7-10/h1-7H2,(H,12,13)
InChIKey
HYNKMYKEWAHASB-UHFFFAOYSA-N
Compound name
1-cyanocyclooctane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.11028 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.11756 149.8
[M+Na]+ 204.09950 154.7
[M-H]- 180.10300 150.8
[M+NH4]+ 199.14410 158.3
[M+K]+ 220.07344 154.1
[M+H-H2O]+ 164.10754 144.1
[M+HCOO]- 226.10848 156.4
[M+CH3COO]- 240.12413 225.3
[M+Na-2H]- 202.08495 149.6
[M]+ 181.10973 145.6
[M]- 181.11083 145.6
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.