CID 3023232

Einecs 301-309-6

Structural Information

Molecular Formula
C13H28O5
SMILES
CCC(CO)(CO)COCC(CC)(CO)COC
InChI
InChI=1S/C13H28O5/c1-4-12(6-14,7-15)10-18-11-13(5-2,8-16)9-17-3/h14-16H,4-11H2,1-3H3
InChIKey
QEQRZPQWKNGRII-UHFFFAOYSA-N
Compound name
2-ethyl-2-[[2-(hydroxymethyl)-2-(methoxymethyl)butoxy]methyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

264.19366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.200936 166.6
[M+Na]+ 287.182878 170.1
[M-H]- 263.186384 161.7
[M+NH4]+ 282.227483 181.3
[M+K]+ 303.156818 168.8
[M+H-H2O]+ 247.190920 161.9
[M+HCOO]- 309.191861 181.6
[M+CH3COO]- 323.207511 191.4
[M+Na-2H]- 285.168326 170.4
[M]+ 264.19311142 171.1
[M]- 264.19420858 171.1
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