CID 269945

5-oxoazelaic acid

Structural Information

Molecular Formula
C9H14O5
SMILES
C(CC(=O)CCCC(=O)O)CC(=O)O
InChI
InChI=1S/C9H14O5/c10-7(3-1-5-8(11)12)4-2-6-9(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKey
GTCHZEFRDKAINX-UHFFFAOYSA-N
Compound name
5-oxononanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

202.08412 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.091396 144.3
[M+Na]+ 225.073338 149.4
[M-H]- 201.076844 141.3
[M+NH4]+ 220.117943 161.6
[M+K]+ 241.047278 148.6
[M+H-H2O]+ 185.081380 139.3
[M+HCOO]- 247.082321 162.9
[M+CH3COO]- 261.097971 181.0
[M+Na-2H]- 223.058786 145.1
[M]+ 202.08357142 146.1
[M]- 202.08466858 146.1
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