CID 3017433

63500-72-1

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC1(CCOC(C1)C2=CC=CC=C2)O

InChI

InChI=1S/C12H16O2/c1-12(13)7-8-14-11(9-12)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3

InChIKey

UUQVBQLAIFOJHO-UHFFFAOYSA-N

Compound name

4-methyl-2-phenyloxan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 192.11504 Da
Monoisotopic Mass: 1.7
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]+	193.122316	142.1
[M+Na]+	215.104258	148.1
[M-H]-	191.107764	147.9
[M+NH4]+	210.148863	161.5
[M+K]+	231.078198	146.9
[M+H-H2O]+	175.112300	136.1
[M+HCOO]-	237.113241	161.0
[M+CH3COO]-	251.128891	179.1
[M+Na-2H]-	213.089706	149.1
[M]+	192.11449142	138.6
[M]-	192.11558858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe