CID 3033862

Carbonochloridic acid, (1,1-dimethylethyl)cyclohexyl ester

Structural Information

Molecular Formula

C₁₁H₁₉ClO₂

SMILES

CC(C)(C)C1(CCCCC1)OC(=O)Cl

InChI

InChI=1S/C11H19ClO2/c1-10(2,3)11(14-9(12)13)7-5-4-6-8-11/h4-8H2,1-3H3

InChIKey

ACTNFHSDNDLYAM-UHFFFAOYSA-N

Compound name

(1-tert-butylcyclohexyl) carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 218.10736 Da
Monoisotopic Mass: 4.5
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]+	219.114636	148.6
[M+Na]+	241.096578	154.4
[M-H]-	217.100084	151.5
[M+NH4]+	236.141183	170.0
[M+K]+	257.070518	152.2
[M+H-H2O]+	201.104620	145.2
[M+HCOO]-	263.105561	161.9
[M+CH3COO]-	277.121211	184.8
[M+Na-2H]-	239.082026	153.2
[M]+	218.10681142	148.2
[M]-	218.10790858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe