CID 4413147

438613-40-2

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CCCCNC(=O)C1CCCCC1C(=O)O

InChI

InChI=1S/C12H21NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)

InChIKey

PSXSDJFHXYJJFU-UHFFFAOYSA-N

Compound name

2-(butylcarbamoyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 227.15215 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]+	228.15943	154.5
[M+Na]+	250.14137	161.5
[M+NH4]+	245.18597	160.6
[M+K]+	266.11531	157.2
[M-H]-	226.14487	154.4
[M+Na-2H]-	248.12682	156.2
[M]+	227.15160	154.9
[M]-	227.15270	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe