CID 9859093

70445-33-9

Structural Information

Molecular Formula

C₁₁H₂₄O₃

SMILES

CCCCC(CC)COCC(CO)O

InChI

InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3

InChIKey

NCZPCONIKBICGS-UHFFFAOYSA-N

Compound name

3-(2-ethylhexoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 12
References: 13652
Patents: 204.17255 Da
Monoisotopic Mass: 1.9
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]+	205.179826	153.2
[M+Na]+	227.161768	157.0
[M-H]-	203.165274	149.8
[M+NH4]+	222.206373	170.9
[M+K]+	243.135708	156.0
[M+H-H2O]+	187.169810	148.0
[M+HCOO]-	249.170751	171.0
[M+CH3COO]-	263.186401	184.6
[M+Na-2H]-	225.147216	153.9
[M]+	204.17200142	155.6
[M]-	204.17309858	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe