CID 1755

4-oxosebacic acid

Structural Information

Molecular Formula
C10H16O5
SMILES
C(CCC(=O)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)
InChIKey
XTQIBFVBYWIHIP-UHFFFAOYSA-N
Compound name
4-oxodecanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

50
Patents

216.09978 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.10706 148.9
[M+Na]+ 239.08900 153.6
[M-H]- 215.09250 145.8
[M+NH4]+ 234.13360 165.6
[M+K]+ 255.06294 152.6
[M+H-H2O]+ 199.09704 143.7
[M+HCOO]- 261.09798 167.2
[M+CH3COO]- 275.11363 184.0
[M+Na-2H]- 237.07445 149.2
[M]+ 216.09923 151.1
[M]- 216.10033 151.1
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