CID 15760605

Ethyl 5,5-dimethylhexanoate

Structural Information

Molecular Formula
C10H20O2
SMILES
CCOC(=O)CCCC(C)(C)C
InChI
InChI=1S/C10H20O2/c1-5-12-9(11)7-6-8-10(2,3)4/h5-8H2,1-4H3
InChIKey
DGIFPHVHSPAVHB-UHFFFAOYSA-N
Compound name
ethyl 5,5-dimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

172.14633 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 141.9
[M+Na]+ 195.135548 148.2
[M-H]- 171.139054 142.1
[M+NH4]+ 190.180153 162.8
[M+K]+ 211.109488 148.2
[M+H-H2O]+ 155.143590 137.6
[M+HCOO]- 217.144531 162.7
[M+CH3COO]- 231.160181 182.1
[M+Na-2H]- 193.120996 146.4
[M]+ 172.14578142 145.7
[M]- 172.14687858 145.7
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