CID 5312888

9,12-dioxododecanoic acid

Structural Information

Molecular Formula
C12H20O4
SMILES
C(CCCC(=O)CCC=O)CCCC(=O)O
InChI
InChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h10H,1-9H2,(H,15,16)
InChIKey
DRCRMCBLQUKXIB-UHFFFAOYSA-N
Compound name
9,12-dioxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

228.13615 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 154.7
[M+Na]+ 251.12537 159.4
[M-H]- 227.12887 152.6
[M+NH4]+ 246.16997 171.9
[M+K]+ 267.09931 157.7
[M+H-H2O]+ 211.13341 149.1
[M+HCOO]- 273.13435 174.6
[M+CH3COO]- 287.15000 189.5
[M+Na-2H]- 249.11082 155.7
[M]+ 228.13560 158.8
[M]- 228.13670 158.8
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