CID 118123

Pentadecane-1,2-diol

Structural Information

Molecular Formula

C₁₅H₃₂O₂

SMILES

CCCCCCCCCCCCCC(CO)O

InChI

InChI=1S/C15H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16/h15-17H,2-14H2,1H3

InChIKey

FETBCQJCOOEKPM-UHFFFAOYSA-N

Compound name

pentadecane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 322
Patents: 244.24023 Da
Monoisotopic Mass: 5.6
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]+	245.247506	168.0
[M+Na]+	267.229448	170.3
[M-H]-	243.232954	163.7
[M+NH4]+	262.274053	184.2
[M+K]+	283.203388	167.3
[M+H-H2O]+	227.237490	162.1
[M+HCOO]-	289.238431	185.2
[M+CH3COO]-	303.254081	193.8
[M+Na-2H]-	265.214896	167.8
[M]+	244.23968142	171.0
[M]-	244.24077858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe