CID 95385

Dibutyl malate

Structural Information

Molecular Formula
C12H22O5
SMILES
CCCCOC(=O)CC(C(=O)OCCCC)O
InChI
InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3
InChIKey
PDSCSYLDRHAHOX-UHFFFAOYSA-N
Compound name
dibutyl 2-hydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

1068
Patents

246.14673 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.15401 158.7
[M+Na]+ 269.13595 165.2
[M+NH4]+ 264.18055 162.8
[M+K]+ 285.10989 162.0
[M-H]- 245.13945 154.7
[M+Na-2H]- 267.12140 158.0
[M]+ 246.14618 157.8
[M]- 246.14728 157.8
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