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 149.5
[M+Na]+ 211.16685 154.1
[M-H]- 187.17035 146.4
[M+NH4]+ 206.21145 168.2
[M+K]+ 227.14079 152.5
[M+H-H2O]+ 171.17489 145.2
[M+HCOO]- 233.17583 166.6
[M+CH3COO]- 247.19148 182.1
[M+Na-2H]- 209.15230 152.3
[M]+ 188.17708 150.6
[M]- 188.17818 150.6
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.