CID 3064727

Chf 1229

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CC1CCC(C(C1)C(=O)NC2CCSC2=O)C(=O)O

InChI

InChI=1S/C13H19NO4S/c1-7-2-3-8(12(16)17)9(6-7)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)

InChIKey

ILZWZCIYXAXFSQ-UHFFFAOYSA-N

Compound name

4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 285.1035 Da
Monoisotopic Mass: 1.5
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]+	286.110776	165.7
[M+Na]+	308.092718	168.9
[M-H]-	284.096224	169.9
[M+NH4]+	303.137323	182.2
[M+K]+	324.066658	166.2
[M+H-H2O]+	268.100760	159.9
[M+HCOO]-	330.101701	177.5
[M+CH3COO]-	344.117351	197.5
[M+Na-2H]-	306.078166	160.7
[M]+	285.10295142	161.5
[M]-	285.10404858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe