CID 129146301

1943744-53-3

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CC(C)(C)OC(=O)C1CCC(CC1)CO

InChI

InChI=1S/C12H22O3/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h9-10,13H,4-8H2,1-3H3

InChIKey

SBIFXCKFDSDRDL-UHFFFAOYSA-N

Compound name

tert-butyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 214.15689 Da
Monoisotopic Mass: 1.8
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]+	215.164166	151.2
[M+Na]+	237.146108	155.3
[M-H]-	213.149614	152.5
[M+NH4]+	232.190713	169.3
[M+K]+	253.120048	154.4
[M+H-H2O]+	197.154150	146.2
[M+HCOO]-	259.155091	167.2
[M+CH3COO]-	273.170741	185.1
[M+Na-2H]-	235.131556	153.3
[M]+	214.15634142	148.8
[M]-	214.15743858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe