CID 5282639

5-methyl lauric acid

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCCCCC(C)CCCC(=O)O
InChI
InChI=1S/C13H26O2/c1-3-4-5-6-7-9-12(2)10-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKey
HNTXGDAFQRNMIQ-UHFFFAOYSA-N
Compound name
5-methyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

214.19328 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 157.3
[M+Na]+ 237.18250 161.0
[M-H]- 213.18600 155.0
[M+NH4]+ 232.22710 175.3
[M+K]+ 253.15644 159.3
[M+H-H2O]+ 197.19054 151.8
[M+HCOO]- 259.19148 176.0
[M+CH3COO]- 273.20713 190.3
[M+Na-2H]- 235.16795 157.5
[M]+ 214.19273 160.2
[M]- 214.19383 160.2
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