CID 161872

35445-70-6

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

C1=CC=C(C=C1)COCOCO

InChI

InChI=1S/C9H12O3/c10-7-12-8-11-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2

InChIKey

POVJSJMXWVTKRR-UHFFFAOYSA-N

Compound name

phenylmethoxymethoxymethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 257
Patents: 168.07864 Da
Monoisotopic Mass: 0.9
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]+	169.08592	133.9
[M+Na]+	191.06786	140.7
[M-H]-	167.07136	136.0
[M+NH4]+	186.11246	153.6
[M+K]+	207.04180	139.5
[M+H-H2O]+	151.07590	128.0
[M+HCOO]-	213.07684	157.7
[M+CH3COO]-	227.09249	174.7
[M+Na-2H]-	189.05331	141.6
[M]+	168.07809	136.2
[M]-	168.07919	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe