CID 114534

3-methyldodecanoic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

161
Patents

214.19328 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.200556 157.3
[M+Na]+ 237.182498 161.0
[M-H]- 213.186004 155.0
[M+NH4]+ 232.227103 175.3
[M+K]+ 253.156438 159.3
[M+H-H2O]+ 197.190540 151.8
[M+HCOO]- 259.191481 176.0
[M+CH3COO]- 273.207131 190.3
[M+Na-2H]- 235.167946 157.5
[M]+ 214.19273142 160.2
[M]- 214.19382858 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