CID 82653

10473-24-2

Structural Information

Molecular Formula

C₁₀H₁₇NO₃

SMILES

CC(=O)NCC1CCC(CC1)C(=O)O

InChI

InChI=1S/C10H17NO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)

InChIKey

IFYATEIGOYKKKS-UHFFFAOYSA-N

Compound name

4-(acetamidomethyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 75
Patents: 199.12085 Da
Monoisotopic Mass: 0.5
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]+	200.128126	145.4
[M+Na]+	222.110068	148.9
[M-H]-	198.113574	146.6
[M+NH4]+	217.154673	163.2
[M+K]+	238.084008	147.8
[M+H-H2O]+	182.118110	139.5
[M+HCOO]-	244.119051	163.7
[M+CH3COO]-	258.134701	184.4
[M+Na-2H]-	220.095516	146.7
[M]+	199.12030142	140.6
[M]-	199.12139858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe