CID 10975936

2-nitrocyclooctanone

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

C1CCCC(=O)C(CC1)[N+](=O)[O-]

InChI

InChI=1S/C8H13NO3/c10-8-6-4-2-1-3-5-7(8)9(11)12/h7H,1-6H2

InChIKey

QSJIVGDXHUYGKK-UHFFFAOYSA-N

Compound name

2-nitrocyclooctan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 171.08954 Da
Monoisotopic Mass: 1.9
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]+	172.096816	144.1
[M+Na]+	194.078758	148.1
[M-H]-	170.082264	145.8
[M+NH4]+	189.123363	152.9
[M+K]+	210.052698	147.2
[M+H-H2O]+	154.086800	142.8
[M+HCOO]-	216.087741	153.9
[M+CH3COO]-	230.103391	217.6
[M+Na-2H]-	192.064206	145.1
[M]+	171.08899142	141.6
[M]-	171.09008858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe