CID 28942318

1-cyanocycloheptane-1-carboxylic acid

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1CCCC(CC1)(C#N)C(=O)O
InChI
InChI=1S/C9H13NO2/c10-7-9(8(11)12)5-3-1-2-4-6-9/h1-6H2,(H,11,12)
InChIKey
IRFRTFODGBBZBU-UHFFFAOYSA-N
Compound name
1-cyanocycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

167.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 133.4
[M+Na]+ 190.083858 139.2
[M-H]- 166.087364 136.3
[M+NH4]+ 185.128463 151.4
[M+K]+ 206.057798 140.0
[M+H-H2O]+ 150.091900 123.1
[M+HCOO]- 212.092841 148.4
[M+CH3COO]- 226.108491 189.2
[M+Na-2H]- 188.069306 137.8
[M]+ 167.09409142 122.3
[M]- 167.09518858 122.3
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

patents stripe