CID 3018990

81125-12-4

Structural Information

Molecular Formula
C10H22O4
SMILES
CCC(CO)(CO)COCCCCO
InChI
InChI=1S/C10H22O4/c1-2-10(7-12,8-13)9-14-6-4-3-5-11/h11-13H,2-9H2,1H3
InChIKey
KJRAJWLELDMHJL-UHFFFAOYSA-N
Compound name
2-ethyl-2-(4-hydroxybutoxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

206.15181 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.159086 150.9
[M+Na]+ 229.141028 155.4
[M-H]- 205.144534 146.2
[M+NH4]+ 224.185633 167.9
[M+K]+ 245.114968 153.7
[M+H-H2O]+ 189.149070 146.2
[M+HCOO]- 251.150011 168.1
[M+CH3COO]- 265.165661 179.7
[M+Na-2H]- 227.126476 155.0
[M]+ 206.15126142 153.2
[M]- 206.15235858 153.2
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