CID 5282689

6-ethyl-dodecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

228.20892 Da
Monoisotopic Mass

6.0
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

No literature data available for this compound.

Patent stripe

patents stripe