CID 3040241

51864-93-8

Structural Information

Molecular Formula

C₁₂H₂₆O

SMILES

CCCCC(C(CCC)CCC)O

InChI

InChI=1S/C12H26O/c1-4-7-10-12(13)11(8-5-2)9-6-3/h11-13H,4-10H2,1-3H3

InChIKey

RQSKZAFRPIXLJU-UHFFFAOYSA-N

Compound name

4-propylnonan-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 186.19836 Da
Monoisotopic Mass: 4.5
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]+	187.20564	151.3
[M+Na]+	209.18758	155.2
[M-H]-	185.19108	149.2
[M+NH4]+	204.23218	170.6
[M+K]+	225.16152	153.9
[M+H-H2O]+	169.19562	146.2
[M+HCOO]-	231.19656	169.8
[M+CH3COO]-	245.21221	186.3
[M+Na-2H]-	207.17303	152.0
[M]+	186.19781	153.1
[M]-	186.19891	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe