CID 5312291

3-methyltridecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

228.20892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.21620 161.9
[M+Na]+ 251.19814 165.2
[M-H]- 227.20164 159.4
[M+NH4]+ 246.24274 179.3
[M+K]+ 267.17208 163.2
[M+H-H2O]+ 211.20618 156.2
[M+HCOO]- 273.20712 180.2
[M+CH3COO]- 287.22277 193.3
[M+Na-2H]- 249.18359 161.6
[M]+ 228.20837 165.2
[M]- 228.20947 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