CID 12808161

84409-26-7

Structural Information

Molecular Formula

C₁₂H₁₁NO

SMILES

C1CC(CC1=O)(C#N)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO/c13-9-12(7-6-11(14)8-12)10-4-2-1-3-5-10/h1-5H,6-8H2

InChIKey

XQRHZWLLYHCYQW-UHFFFAOYSA-N

Compound name

3-oxo-1-phenylcyclopentane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 185.08406 Da
Monoisotopic Mass: 1.2
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]+	186.09134	143.5
[M+Na]+	208.07328	154.3
[M-H]-	184.07678	149.5
[M+NH4]+	203.11788	164.6
[M+K]+	224.04722	148.2
[M+H-H2O]+	168.08132	131.3
[M+HCOO]-	230.08226	163.5
[M+CH3COO]-	244.09791	192.0
[M+Na-2H]-	206.05873	148.1
[M]+	185.08351	136.5
[M]-	185.08461	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe