CID 14640742

2-(benzyloxy)butane-1,3-diol

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

CC(C(CO)OCC1=CC=CC=C1)O

InChI

InChI=1S/C11H16O3/c1-9(13)11(7-12)14-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3

InChIKey

UDCCMLGJXMLHBF-UHFFFAOYSA-N

Compound name

2-phenylmethoxybutane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 196.10994 Da
Monoisotopic Mass: 0.7
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]+	197.11722	144.0
[M+Na]+	219.09916	154.4
[M+NH4]+	214.14376	151.3
[M+K]+	235.07310	149.6
[M-H]-	195.10266	144.4
[M+Na-2H]-	217.08461	149.0
[M]+	196.10939	145.4
[M]-	196.11049	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe