CID 77563

12-oxododecanoic acid

Structural Information

Molecular Formula
C12H22O3
SMILES
C(CCCCCC(=O)O)CCCCC=O
InChI
InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)
InChIKey
KGEACANGAYABKT-UHFFFAOYSA-N
Compound name
12-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

375
Patents

214.15689 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 153.3
[M+Na]+ 237.14611 158.0
[M-H]- 213.14961 151.2
[M+NH4]+ 232.19071 171.3
[M+K]+ 253.12005 155.9
[M+H-H2O]+ 197.15415 147.8
[M+HCOO]- 259.15509 173.8
[M+CH3COO]- 273.17074 187.6
[M+Na-2H]- 235.13156 155.5
[M]+ 214.15634 157.3
[M]- 214.15744 157.3
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