CID 90038

23235-61-2

Structural Information

Molecular Formula
C12H26O5
SMILES
CCC(CO)(CO)COCC(CC)(CO)CO
InChI
InChI=1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3
InChIKey
WMYINDVYGQKYMI-UHFFFAOYSA-N
Compound name
2-[2,2-bis(hydroxymethyl)butoxymethyl]-2-ethylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56309
Patents

250.17802 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.18530 162.6
[M+Na]+ 273.16724 166.1
[M-H]- 249.17074 156.4
[M+NH4]+ 268.21184 177.0
[M+K]+ 289.14118 164.1
[M+H-H2O]+ 233.17528 158.2
[M+HCOO]- 295.17622 176.3
[M+CH3COO]- 309.19187 186.0
[M+Na-2H]- 271.15269 166.3
[M]+ 250.17747 164.7
[M]- 250.17857 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe