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
2
Annotation Hits

0
References

68
Patents

228.17255 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.179826 158.4
[M+Na]+ 251.161768 162.4
[M-H]- 227.165274 156.1
[M+NH4]+ 246.206373 175.7
[M+K]+ 267.135708 160.5
[M+H-H2O]+ 211.169810 152.8
[M+HCOO]- 273.170751 177.5
[M+CH3COO]- 287.186401 191.4
[M+Na-2H]- 249.147216 158.7
[M]+ 228.17200142 162.1
[M]- 228.17309858 162.1
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