CID 203280

Hc 1658

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC(CO)(CO)COC1=CC2=C(CCCC2)C=C1

InChI

InChI=1S/C15H22O3/c1-15(9-16,10-17)11-18-14-7-6-12-4-2-3-5-13(12)8-14/h6-8,16-17H,2-5,9-11H2,1H3

InChIKey

XNNKPNJEMYLRGN-UHFFFAOYSA-N

Compound name

2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.15689 Da
Monoisotopic Mass: 2.6
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]+	251.164166	159.1
[M+Na]+	273.146108	163.6
[M-H]-	249.149614	159.8
[M+NH4]+	268.190713	175.9
[M+K]+	289.120048	160.2
[M+H-H2O]+	233.154150	153.3
[M+HCOO]-	295.155091	174.6
[M+CH3COO]-	309.170741	190.0
[M+Na-2H]-	271.131556	164.6
[M]+	250.15634142	157.6
[M]-	250.15743858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe