CID 165982549

Schembl30816825

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

COC(=O)[C@@H]1CCC[C@@H](C1)CC(=O)O

InChI

InChI=1S/C10H16O4/c1-14-10(13)8-4-2-3-7(5-8)6-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1

InChIKey

GAQJMECPWMQPAB-JGVFFNPUSA-N

Compound name

2-[(1S,3R)-3-methoxycarbonylcyclohexyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 200.10486 Da
Monoisotopic Mass: 1.4
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	143.9
[M+Na]+	223.094078	148.3
[M-H]-	199.097584	145.3
[M+NH4]+	218.138683	162.1
[M+K]+	239.068018	147.8
[M+H-H2O]+	183.102120	138.4
[M+HCOO]-	245.103061	161.6
[M+CH3COO]-	259.118711	181.5
[M+Na-2H]-	221.079526	145.1
[M]+	200.10431142	141.5
[M]-	200.10540858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe