CID 13301941

Methyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C10H20O2
SMILES
CC(CC(=O)OC)CC(C)(C)C
InChI
InChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3
InChIKey
DCPCIGBOUDWJEZ-UHFFFAOYSA-N
Compound name
methyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

172.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 141.4
[M+Na]+ 195.13555 147.6
[M-H]- 171.13905 141.7
[M+NH4]+ 190.18015 162.3
[M+K]+ 211.10949 148.0
[M+H-H2O]+ 155.14359 137.3
[M+HCOO]- 217.14453 161.2
[M+CH3COO]- 231.16018 183.0
[M+Na-2H]- 193.12100 144.8
[M]+ 172.14578 144.6
[M]- 172.14688 144.6
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