CID 75363

12-oxotridecanoic acid

Structural Information

Molecular Formula
C13H24O3
SMILES
CC(=O)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)
InChIKey
NRVDTUOVKXZNCW-UHFFFAOYSA-N
Compound name
12-oxotridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

228.17255 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 157.4
[M+Na]+ 251.16177 165.0
[M+NH4]+ 246.20637 162.7
[M+K]+ 267.13571 159.7
[M-H]- 227.16527 154.7
[M+Na-2H]- 249.14722 157.7
[M]+ 228.17200 157.2
[M]- 228.17310 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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