CID 42607320

13-methylnonadecane-1,2-diol

Structural Information

Molecular Formula

C₂₀H₄₂O₂

SMILES

CCCCCCC(C)CCCCCCCCCCC(CO)O

InChI

InChI=1S/C20H42O2/c1-3-4-5-12-15-19(2)16-13-10-8-6-7-9-11-14-17-20(22)18-21/h19-22H,3-18H2,1-2H3

InChIKey

RZTUZBQLMLKAGT-UHFFFAOYSA-N

Compound name

13-methylnonadecane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 314.31848 Da
Monoisotopic Mass: 8.0
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]+	315.32576	191.1
[M+Na]+	337.30770	191.1
[M-H]-	313.31120	185.9
[M+NH4]+	332.35230	204.3
[M+K]+	353.28164	187.3
[M+H-H2O]+	297.31574	184.3
[M+HCOO]-	359.31668	205.6
[M+CH3COO]-	373.33233	209.4
[M+Na-2H]-	335.29315	187.0
[M]+	314.31793	195.3
[M]-	314.31903	195.3

Literature stripe

literature stripe

Patent stripe

patents stripe