CID 22660117

220878-55-7

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1CCC(C1)(CC#N)C(=O)O

InChI

InChI=1S/C8H11NO2/c9-6-5-8(7(10)11)3-1-2-4-8/h1-5H2,(H,10,11)

InChIKey

HDKXSEFZYNIQAJ-UHFFFAOYSA-N

Compound name

1-(cyanomethyl)cyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 153.07898 Da
Monoisotopic Mass: 0.8
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]+	154.086256	134.5
[M+Na]+	176.068198	143.4
[M-H]-	152.071704	136.6
[M+NH4]+	171.112803	156.0
[M+K]+	192.042138	140.2
[M+H-H2O]+	136.076240	123.7
[M+HCOO]-	198.077181	152.2
[M+CH3COO]-	212.092831	184.5
[M+Na-2H]-	174.053646	138.4
[M]+	153.07843142	127.2
[M]-	153.07952858	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe