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]+ 168.10192 133.4
[M+Na]+ 190.08386 139.2
[M-H]- 166.08736 136.3
[M+NH4]+ 185.12846 151.4
[M+K]+ 206.05780 140.0
[M+H-H2O]+ 150.09190 123.1
[M+HCOO]- 212.09284 148.4
[M+CH3COO]- 226.10849 189.2
[M+Na-2H]- 188.06931 137.8
[M]+ 167.09409 122.3
[M]- 167.09519 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