CID 5282988

9-keto lauric acid

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C12H22O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h2-10H2,1H3,(H,14,15)
InChIKey
RGTQITVBYIOWHV-UHFFFAOYSA-N
Compound name
9-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

214.15689 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 153.8
[M+Na]+ 237.146108 158.2
[M-H]- 213.149614 151.7
[M+NH4]+ 232.190713 171.7
[M+K]+ 253.120048 156.6
[M+H-H2O]+ 197.154150 148.4
[M+HCOO]- 259.155091 173.3
[M+CH3COO]- 273.170741 188.4
[M+Na-2H]- 235.131556 154.7
[M]+ 214.15634142 157.1
[M]- 214.15743858 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe