CID 98072

3-(benzyloxy)-1,2-propanediol

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

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

InChI

InChI=1S/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

InChIKey

LWCIBYRXSHRIAP-UHFFFAOYSA-N

Compound name

3-phenylmethoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 1717
Patents: 182.0943 Da
Monoisotopic Mass: 0.3
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]+	183.101576	139.7
[M+Na]+	205.083518	145.4
[M-H]-	181.087024	140.2
[M+NH4]+	200.128123	158.0
[M+K]+	221.057458	143.4
[M+H-H2O]+	165.091560	133.9
[M+HCOO]-	227.092501	160.6
[M+CH3COO]-	241.108151	176.0
[M+Na-2H]-	203.068966	145.0
[M]+	182.09375142	139.8
[M]-	182.09484858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe