CID 71685607

4-(benzyloxy)oxane-4-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

C1COCCC1(C(=O)O)OCC2=CC=CC=C2

InChI

InChI=1S/C13H16O4/c14-12(15)13(6-8-16-9-7-13)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)

InChIKey

OVBNUUMAZBAULI-UHFFFAOYSA-N

Compound name

4-phenylmethoxyoxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 236.10486 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]+	237.112136	152.5
[M+Na]+	259.094078	156.9
[M-H]-	235.097584	157.7
[M+NH4]+	254.138683	169.3
[M+K]+	275.068018	156.4
[M+H-H2O]+	219.102120	145.8
[M+HCOO]-	281.103061	170.6
[M+CH3COO]-	295.118711	185.3
[M+Na-2H]-	257.079526	158.5
[M]+	236.10431142	150.5
[M]-	236.10540858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe