CID 4248419

4-methyldodecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
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

literature stripe

Patent stripe

patents stripe