CID 59133139

1690177-33-3

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CC1(CCC(CC1)C(=O)O)C(=O)OC

InChI

InChI=1S/C10H16O4/c1-10(9(13)14-2)5-3-7(4-6-10)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)

InChIKey

CMSGDCCPUJIGNT-UHFFFAOYSA-N

Compound name

4-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 200.10486 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]+	201.112136	143.3
[M+Na]+	223.094078	148.6
[M-H]-	199.097584	145.0
[M+NH4]+	218.138683	163.6
[M+K]+	239.068018	148.4
[M+H-H2O]+	183.102120	138.9
[M+HCOO]-	245.103061	160.9
[M+CH3COO]-	259.118711	181.1
[M+Na-2H]-	221.079526	145.8
[M]+	200.10431142	141.2
[M]-	200.10540858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe