CID 14402358

7-oxododecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

214.15689 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe