CID 81101

Dibutyl glutarate

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCCOC(=O)CCCC(=O)OCCCC
InChI
InChI=1S/C13H24O4/c1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2/h3-11H2,1-2H3
InChIKey
ISXDVFNOXYQPIA-UHFFFAOYSA-N
Compound name
dibutyl pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1454
Patents

244.16747 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 160.8
[M+Na]+ 267.15669 165.4
[M-H]- 243.16019 160.0
[M+NH4]+ 262.20129 178.3
[M+K]+ 283.13063 165.0
[M+H-H2O]+ 227.16473 154.8
[M+HCOO]- 289.16567 181.8
[M+CH3COO]- 303.18132 194.7
[M+Na-2H]- 265.14214 161.8
[M]+ 244.16692 167.8
[M]- 244.16802 167.8
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