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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	168.10192	133.6
[M+Na]+	190.08386	140.9
[M+NH4]+	185.12846	138.6
[M+K]+	206.05780	133.7
[M-H]-	166.08736	127.4
[M+Na-2H]-	188.06931	136.8
[M]+	167.09409	132.0
[M]-	167.09519	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe