CID 243623

Benzoin ethylene ketal

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

C1COC(O1)(C2=CC=CC=C2)C(C3=CC=CC=C3)O

InChI

InChI=1S/C16H16O3/c17-15(13-7-3-1-4-8-13)16(18-11-12-19-16)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2

InChIKey

HAEGULPLPHZWMP-UHFFFAOYSA-N

Compound name

phenyl-(2-phenyl-1,3-dioxolan-2-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 256.10995 Da
Monoisotopic Mass: 2.0
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]+	257.117226	157.8
[M+Na]+	279.099168	163.2
[M-H]-	255.102674	167.2
[M+NH4]+	274.143773	174.1
[M+K]+	295.073108	162.3
[M+H-H2O]+	239.107210	151.0
[M+HCOO]-	301.108151	177.2
[M+CH3COO]-	315.123801	169.8
[M+Na-2H]-	277.084616	163.4
[M]+	256.10940142	156.3
[M]-	256.11049858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe