CID 92482

Dimethyl 3-hydroxy-3-methylglutarate

Structural Information

Molecular Formula
C8H14O5
SMILES
CC(CC(=O)OC)(CC(=O)OC)O
InChI
InChI=1S/C8H14O5/c1-8(11,4-6(9)12-2)5-7(10)13-3/h11H,4-5H2,1-3H3
InChIKey
ANEMYUYZEOZEJW-UHFFFAOYSA-N
Compound name
dimethyl 3-hydroxy-3-methylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

190.08412 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 139.8
[M+Na]+ 213.073338 146.4
[M-H]- 189.076844 138.8
[M+NH4]+ 208.117943 158.8
[M+K]+ 229.047278 147.3
[M+H-H2O]+ 173.081380 135.5
[M+HCOO]- 235.082321 159.6
[M+CH3COO]- 249.097971 179.4
[M+Na-2H]- 211.058786 143.9
[M]+ 190.08357142 144.0
[M]- 190.08466858 144.0
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