CID 311844

Diethyl bis(hydroxymethyl)malonate

Structural Information

Molecular Formula
C9H16O6
SMILES
CCOC(=O)C(CO)(CO)C(=O)OCC
InChI
InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3
InChIKey
WIOHBOKEUIHYIC-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis(hydroxymethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

726
Patents

220.09468 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10196 147.7
[M+Na]+ 243.08390 153.2
[M-H]- 219.08740 145.0
[M+NH4]+ 238.12850 164.6
[M+K]+ 259.05784 153.6
[M+H-H2O]+ 203.09194 143.1
[M+HCOO]- 265.09288 165.8
[M+CH3COO]- 279.10853 182.1
[M+Na-2H]- 241.06935 150.8
[M]+ 220.09413 151.7
[M]- 220.09523 151.7
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