CID 520298

12-methyltridecanoic acid

Structural Information

Molecular Formula
C14H28O2
SMILES
CC(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKey
YYVJAABUJYRQJO-UHFFFAOYSA-N
Compound name
12-methyltridecanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

3263
Patents

228.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 161.9
[M+Na]+ 251.198138 165.2
[M-H]- 227.201644 159.4
[M+NH4]+ 246.242743 179.3
[M+K]+ 267.172078 163.2
[M+H-H2O]+ 211.206180 156.2
[M+HCOO]- 273.207121 180.2
[M+CH3COO]- 287.222771 193.3
[M+Na-2H]- 249.183586 161.6
[M]+ 228.20837142 165.2
[M]- 228.20946858 165.2
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