CID 11843278

1-nitrosocyclohexyl acetate

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CC(=O)OC1(CCCCC1)N=O

InChI

InChI=1S/C8H13NO3/c1-7(10)12-8(9-11)5-3-2-4-6-8/h2-6H2,1H3

InChIKey

GOPUAEYNVWXBPR-UHFFFAOYSA-N

Compound name

(1-nitrosocyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 21
Patents: 171.08954 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]+	172.096816	134.7
[M+Na]+	194.078758	140.1
[M-H]-	170.082264	139.1
[M+NH4]+	189.123363	156.9
[M+K]+	210.052698	141.1
[M+H-H2O]+	154.086800	129.3
[M+HCOO]-	216.087741	157.8
[M+CH3COO]-	230.103391	180.9
[M+Na-2H]-	192.064206	141.2
[M]+	171.08899142	133.6
[M]-	171.09008858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe