CID 8830

Dibutyl succinate

Structural Information

Molecular Formula
C12H22O4
SMILES
CCCCOC(=O)CCC(=O)OCCCC
InChI
InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
InChIKey
YUXIBTJKHLUKBD-UHFFFAOYSA-N
Compound name
dibutyl butanedioate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

125
References

14563
Patents

230.15181 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 155.5
[M+Na]+ 253.14103 163.4
[M+NH4]+ 248.18563 160.8
[M+K]+ 269.11497 158.6
[M-H]- 229.14453 152.9
[M+Na-2H]- 251.12648 156.3
[M]+ 230.15126 155.4
[M]- 230.15236 155.4
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