CID 19082550

Schembl8533558

Structural Information

Molecular Formula

C₁₅H₂₂O₆

SMILES

CC(=C)C(=O)OCCOC(=O)C1(CCCCC1C(=O)O)C

InChI

InChI=1S/C15H22O6/c1-10(2)13(18)20-8-9-21-14(19)15(3)7-5-4-6-11(15)12(16)17/h11H,1,4-9H2,2-3H3,(H,16,17)

InChIKey

CRYJOLAFTKKXOG-UHFFFAOYSA-N

Compound name

2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 298.14163 Da
Monoisotopic Mass: 2.4
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]+	299.148906	167.2
[M+Na]+	321.130848	170.4
[M-H]-	297.134354	168.1
[M+NH4]+	316.175453	183.1
[M+K]+	337.104788	170.2
[M+H-H2O]+	281.138890	162.3
[M+HCOO]-	343.139831	182.1
[M+CH3COO]-	357.155481	200.0
[M+Na-2H]-	319.116296	165.3
[M]+	298.14108142	167.3
[M]-	298.14217858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe