CID 137994

2226-96-2

Structural Information

Molecular Formula

C₉H₁₈NO₂

SMILES

CC1(CC(CC(N1[O])(C)C)O)C

InChI

InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3

InChIKey

UZFMOKQJFYMBGY-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1468
References: 101
Patents: 172.13376 Da
Monoisotopic Mass: 0.9
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]+	173.141036	135.5
[M+Na]+	195.122978	144.1
[M-H]-	171.126484	137.1
[M+NH4]+	190.167583	158.7
[M+K]+	211.096918	143.7
[M+H-H2O]+	155.131020	131.9
[M+HCOO]-	217.131961	153.5
[M+CH3COO]-	231.147611	179.3
[M+Na-2H]-	193.108426	141.0
[M]+	172.13321142	134.7
[M]-	172.13430858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe