CID 22736532

40862-12-2

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

COC(=O)C1(CCCC1)C#N

InChI

InChI=1S/C8H11NO2/c1-11-7(10)8(6-9)4-2-3-5-8/h2-5H2,1H3

InChIKey

HMAJNDDGAHBMQO-UHFFFAOYSA-N

Compound name

methyl 1-cyanocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 153.07898 Da
Monoisotopic Mass: 1.4
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	133.0
[M+Na]+	176.068198	142.5
[M-H]-	152.071704	136.5
[M+NH4]+	171.112803	155.3
[M+K]+	192.042138	140.0
[M+H-H2O]+	136.076240	122.1
[M+HCOO]-	198.077181	152.1
[M+CH3COO]-	212.092831	186.3
[M+Na-2H]-	174.053646	137.5
[M]+	153.07843142	127.4
[M]-	153.07952858	127.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe