CID 114563

3-benzyloxy-1,2-diacetyl-1,2-propanediol

Structural Information

Molecular Formula

C₁₄H₁₈O₅

SMILES

CC(=O)OCC(COCC1=CC=CC=C1)OC(=O)C

InChI

InChI=1S/C14H18O5/c1-11(15)18-10-14(19-12(2)16)9-17-8-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3

InChIKey

PZJWZGWBDMSONK-UHFFFAOYSA-N

Compound name

(2-acetyloxy-3-phenylmethoxypropyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.11542 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]+	267.122696	160.9
[M+Na]+	289.104638	165.8
[M-H]-	265.108144	163.8
[M+NH4]+	284.149243	176.9
[M+K]+	305.078578	165.7
[M+H-H2O]+	249.112680	153.8
[M+HCOO]-	311.113621	182.3
[M+CH3COO]-	325.129271	196.0
[M+Na-2H]-	287.090086	162.8
[M]+	266.11487142	166.4
[M]-	266.11596858	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe