CID 5282695

3-ethyl-3-methyl-tridecanoic acid

Structural Information

Molecular Formula
C16H32O2
SMILES
CCCCCCCCCCC(C)(CC)CC(=O)O
InChI
InChI=1S/C16H32O2/c1-4-6-7-8-9-10-11-12-13-16(3,5-2)14-15(17)18/h4-14H2,1-3H3,(H,17,18)
InChIKey
JZQUUIPHTDDVNQ-UHFFFAOYSA-N
Compound name
3-ethyl-3-methyltridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

256.24023 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.247506 170.1
[M+Na]+ 279.229448 173.3
[M-H]- 255.232954 167.5
[M+NH4]+ 274.274053 186.7
[M+K]+ 295.203388 170.8
[M+H-H2O]+ 239.237490 164.7
[M+HCOO]- 301.238431 187.3
[M+CH3COO]- 315.254081 198.9
[M+Na-2H]- 277.214896 170.8
[M]+ 256.23968142 174.4
[M]- 256.24077858 174.4
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