CID 518994

1,15-pentadecanediol

Structural Information

Molecular Formula

C₁₅H₃₂O₂

SMILES

C(CCCCCCCO)CCCCCCCO

InChI

InChI=1S/C15H32O2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17/h16-17H,1-15H2

InChIKey

ZBPYFGWSQQFVCJ-UHFFFAOYSA-N

Compound name

pentadecane-1,15-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1269
Patents: 244.24023 Da
Monoisotopic Mass: 5.2
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	166.9
[M+Na]+	267.229448	169.5
[M-H]-	243.232954	162.6
[M+NH4]+	262.274053	183.2
[M+K]+	283.203388	166.0
[M+H-H2O]+	227.237490	161.0
[M+HCOO]-	289.238431	185.2
[M+CH3COO]-	303.254081	193.0
[M+Na-2H]-	265.214896	168.1
[M]+	244.23968142	170.7
[M]-	244.24077858	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe