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]+ 182.117556 149.8
[M+Na]+ 204.099498 154.7
[M-H]- 180.103004 150.8
[M+NH4]+ 199.144103 158.3
[M+K]+ 220.073438 154.1
[M+H-H2O]+ 164.107540 144.1
[M+HCOO]- 226.108481 156.4
[M+CH3COO]- 240.124131 225.3
[M+Na-2H]- 202.084946 149.6
[M]+ 181.10973142 145.6
[M]- 181.11082858 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.