CID 3985625

10547-96-3

Structural Information

Molecular Formula

C₁₁H₂₄O₂

SMILES

CC(C)CC(CC(C)C)(CO)CO

InChI

InChI=1S/C11H24O2/c1-9(2)5-11(7-12,8-13)6-10(3)4/h9-10,12-13H,5-8H2,1-4H3

InChIKey

PTRCHMOHGGDNIJ-UHFFFAOYSA-N

Compound name

2,2-bis(2-methylpropyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 517
Patents: 188.17763 Da
Monoisotopic Mass: 2.3
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]+	189.184906	149.3
[M+Na]+	211.166848	153.7
[M-H]-	187.170354	146.3
[M+NH4]+	206.211453	167.9
[M+K]+	227.140788	152.6
[M+H-H2O]+	171.174890	145.1
[M+HCOO]-	233.175831	165.4
[M+CH3COO]-	247.191481	183.0
[M+Na-2H]-	209.152296	150.9
[M]+	188.17708142	149.8
[M]-	188.17817858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe