CID 125449067

Tert-butyl 4-(hydroxymethyl)oxane-4-carboxylate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CC(C)(C)OC(=O)C1(CCOCC1)CO

InChI

InChI=1S/C11H20O4/c1-10(2,3)15-9(13)11(8-12)4-6-14-7-5-11/h12H,4-8H2,1-3H3

InChIKey

XKSHQNCLBIGSME-UHFFFAOYSA-N

Compound name

tert-butyl 4-(hydroxymethyl)oxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.13615 Da
Monoisotopic Mass: 0.5
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]+	217.143426	149.1
[M+Na]+	239.125368	153.7
[M-H]-	215.128874	151.3
[M+NH4]+	234.169973	167.6
[M+K]+	255.099308	154.7
[M+H-H2O]+	199.133410	144.8
[M+HCOO]-	261.134351	164.9
[M+CH3COO]-	275.150001	182.6
[M+Na-2H]-	237.110816	155.0
[M]+	216.13560142	148.5
[M]-	216.13669858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.