CID 14847864

93983-16-5

Structural Information

Molecular Formula
C13H28O6
SMILES
CCC(CO)(CO)COCOCC(CC)(CO)CO
InChI
InChI=1S/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3
InChIKey
RUGYGRQBRINGQW-UHFFFAOYSA-N
Compound name
2-[2,2-bis(hydroxymethyl)butoxymethoxymethyl]-2-ethylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

280.1886 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.19588 169.1
[M+Na]+ 303.17782 172.0
[M-H]- 279.18132 162.7
[M+NH4]+ 298.22242 182.3
[M+K]+ 319.15176 170.4
[M+H-H2O]+ 263.18586 164.3
[M+HCOO]- 325.18680 182.7
[M+CH3COO]- 339.20245 191.1
[M+Na-2H]- 301.16327 172.6
[M]+ 280.18805 173.1
[M]- 280.18915 173.1
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

patents stripe