CID 117496

2-(1-ethylpropyl)-2-propyl-1,3-propanediol

Structural Information

Molecular Formula
C11H24O2
SMILES
CCCC(CO)(CO)C(CC)CC
InChI
InChI=1S/C11H24O2/c1-4-7-11(8-12,9-13)10(5-2)6-3/h10,12-13H,4-9H2,1-3H3
InChIKey
NPEHUZMVONIBGA-UHFFFAOYSA-N
Compound name
2-pentan-3-yl-2-propylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.17763 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.18491 147.4
[M+Na]+ 211.16685 155.3
[M+NH4]+ 206.21145 153.8
[M+K]+ 227.14079 150.8
[M-H]- 187.17035 144.9
[M+Na-2H]- 209.15230 148.6
[M]+ 188.17708 147.5
[M]- 188.17818 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.