CID 233239

1,1-diphenyl-butane-1,2-diol

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)O)O

InChI

InChI=1S/C16H18O2/c1-2-15(17)16(18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,17-18H,2H2,1H3

InChIKey

DWBLJCMBQHQWRY-UHFFFAOYSA-N

Compound name

1,1-diphenylbutane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 539
Patents: 242.13068 Da
Monoisotopic Mass: 2.8
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]+	243.137956	156.5
[M+Na]+	265.119898	161.4
[M-H]-	241.123404	160.0
[M+NH4]+	260.164503	172.1
[M+K]+	281.093838	157.3
[M+H-H2O]+	225.127940	149.8
[M+HCOO]-	287.128881	175.0
[M+CH3COO]-	301.144531	188.2
[M+Na-2H]-	263.105346	162.1
[M]+	242.13013142	154.3
[M]-	242.13122858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe